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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/Bmotif-d111c4a7/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Bmotif-d111c4a7/inputs/seq.fa: 1
curr_seq: _UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UUCACUAUUUUUGCCGUCUGAGCUCUUCAAUGGUGGAACAGAUCUUCAUGAUCUCAGUGAA
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 61 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: 310
n_atoms_counter: 310
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((...((((((((.(((.....)))))))))))..(((((.....))))).))))))_
nucl1: 20, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 19, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29
nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 40, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 39, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 5, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 4, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 3, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 2, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 1, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 0, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 60
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (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: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (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: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (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: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 678.388007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 678.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.994856 (E_RNA)
where:
Base-Base interactions energy: -11.259
where: short stacking energy: -11.259
Base-Backbone interact. energy: -0.000
local terms energy: -237.735843
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -44.788
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -26.981
Dist. restrs. and SS energy: 927.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -557.814898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.814898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.140493 (E_RNA)
where:
Base-Base interactions energy: -371.253
where: short stacking energy: -141.145
Base-Backbone interact. energy: -0.304
local terms energy: -194.583287
where:
bonds (distance) C4'-P energy: -47.341
bonds (distance) P-C4' energy: -42.377
flat angles C4'-P-C4' energy: -41.011
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -38.709
Dist. restrs. and SS energy: 8.326 (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: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -521.269412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.269412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.606647 (E_RNA)
where:
Base-Base interactions energy: -357.699
where: short stacking energy: -142.496
Base-Backbone interact. energy: -0.943
local terms energy: -169.965403
where:
bonds (distance) C4'-P energy: -31.129
bonds (distance) P-C4' energy: -41.164
flat angles C4'-P-C4' energy: -39.359
flat angles P-C4'-P energy: -27.167
tors. eta vs tors. theta energy: -31.147
Dist. restrs. and SS energy: 7.337 (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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -443.172698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.172698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.073631 (E_RNA)
where:
Base-Base interactions energy: -273.398
where: short stacking energy: -107.478
Base-Backbone interact. energy: 0.697
local terms energy: -186.373315
where:
bonds (distance) C4'-P energy: -43.997
bonds (distance) P-C4' energy: -37.858
flat angles C4'-P-C4' energy: -41.867
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -35.056
Dist. restrs. and SS energy: 15.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -511.110063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.110063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.864053 (E_RNA)
where:
Base-Base interactions energy: -347.233
where: short stacking energy: -148.506
Base-Backbone interact. energy: -0.647
local terms energy: -170.983747
where:
bonds (distance) C4'-P energy: -36.386
bonds (distance) P-C4' energy: -37.784
flat angles C4'-P-C4' energy: -35.722
flat angles P-C4'-P energy: -20.396
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 7.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -402.972009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.361234 (E_RNA)
where:
Base-Base interactions energy: -279.559
where: short stacking energy: -85.540
Base-Backbone interact. energy: -0.562
local terms energy: -132.240796
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -41.597
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -19.603
Dist. restrs. and SS energy: 9.389 (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: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -488.979805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.979805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.684654 (E_RNA)
where:
Base-Base interactions energy: -327.107
where: short stacking energy: -139.935
Base-Backbone interact. energy: -0.531
local terms energy: -171.046304
where:
bonds (distance) C4'-P energy: -41.764
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -37.466
Dist. restrs. and SS energy: 9.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -465.722680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.722680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.499122 (E_RNA)
where:
Base-Base interactions energy: -324.872
where: short stacking energy: -133.225
Base-Backbone interact. energy: -0.339
local terms energy: -152.288677
where:
bonds (distance) C4'-P energy: -33.987
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -38.209
Dist. restrs. and SS energy: 11.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -410.164902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.164902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.175676 (E_RNA)
where:
Base-Base interactions energy: -276.015
where: short stacking energy: -110.721
Base-Backbone interact. energy: -0.310
local terms energy: -141.850444
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -36.871
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -22.198
Dist. restrs. and SS energy: 8.011 (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: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -271.529716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.529716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.552081 (E_RNA)
where:
Base-Base interactions energy: -173.651
where: short stacking energy: -71.007
Base-Backbone interact. energy: 0.259
local terms energy: -119.160452
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -37.072
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -10.965
Dist. restrs. and SS energy: 21.022 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -352.434830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.434830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.106539 (E_RNA)
where:
Base-Base interactions energy: -246.382
where: short stacking energy: -96.914
Base-Backbone interact. energy: -0.608
local terms energy: -125.116212
where:
bonds (distance) C4'-P energy: -18.712
bonds (distance) P-C4' energy: -38.945
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -14.872
Dist. restrs. and SS energy: 19.672 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -590.465590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.465590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.675697 (E_RNA)
where:
Base-Base interactions energy: -413.863
where: short stacking energy: -156.139
Base-Backbone interact. energy: -1.035
local terms energy: -183.777573
where:
bonds (distance) C4'-P energy: -37.117
bonds (distance) P-C4' energy: -40.299
flat angles C4'-P-C4' energy: -36.527
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 8.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -550.478542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.478542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.340018 (E_RNA)
where:
Base-Base interactions energy: -390.798
where: short stacking energy: -137.272
Base-Backbone interact. energy: -2.069
local terms energy: -160.473054
where:
bonds (distance) C4'-P energy: -41.636
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -27.525
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -487.352018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.352018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.247672 (E_RNA)
where:
Base-Base interactions energy: -325.548
where: short stacking energy: -137.061
Base-Backbone interact. energy: -0.444
local terms energy: -172.254811
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -45.193
flat angles C4'-P-C4' energy: -37.677
flat angles P-C4'-P energy: -27.747
tors. eta vs tors. theta energy: -39.966
Dist. restrs. and SS energy: 10.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -589.152350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.152350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.413960 (E_RNA)
where:
Base-Base interactions energy: -426.903
where: short stacking energy: -164.645
Base-Backbone interact. energy: 5.431
local terms energy: -168.941954
where:
bonds (distance) C4'-P energy: -38.837
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -41.064
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: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -474.023057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.023057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.841545 (E_RNA)
where:
Base-Base interactions energy: -330.284
where: short stacking energy: -123.690
Base-Backbone interact. energy: 0.037
local terms energy: -154.594529
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -38.118
flat angles C4'-P-C4' energy: -36.547
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -25.561
Dist. restrs. and SS energy: 10.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -543.669480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.669480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.488602 (E_RNA)
where:
Base-Base interactions energy: -379.673
where: short stacking energy: -145.394
Base-Backbone interact. energy: -0.566
local terms energy: -167.249500
where:
bonds (distance) C4'-P energy: -38.681
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -36.298
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -39.640
Dist. restrs. and SS energy: 3.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -452.988166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.488751 (E_RNA)
where:
Base-Base interactions energy: -296.747
where: short stacking energy: -114.637
Base-Backbone interact. energy: -1.478
local terms energy: -162.263801
where:
bonds (distance) C4'-P energy: -38.056
bonds (distance) P-C4' energy: -38.483
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 7.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -425.678699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.678699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.530765 (E_RNA)
where:
Base-Base interactions energy: -299.566
where: short stacking energy: -109.377
Base-Backbone interact. energy: 0.290
local terms energy: -133.255177
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -30.610
Dist. restrs. and SS energy: 6.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -349.907507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.907507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.145122 (E_RNA)
where:
Base-Base interactions energy: -232.554
where: short stacking energy: -94.372
Base-Backbone interact. energy: 1.264
local terms energy: -135.854620
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -20.179
tors. eta vs tors. theta energy: -18.220
Dist. restrs. and SS energy: 17.238 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -396.571663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.571663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.333466 (E_RNA)
where:
Base-Base interactions energy: -275.947
where: short stacking energy: -96.238
Base-Backbone interact. energy: -0.416
local terms energy: -124.970938
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -19.122
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -591.956585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.956585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.646023 (E_RNA)
where:
Base-Base interactions energy: -408.882
where: short stacking energy: -180.699
Base-Backbone interact. energy: -1.566
local terms energy: -194.197219
where:
bonds (distance) C4'-P energy: -41.709
bonds (distance) P-C4' energy: -36.592
flat angles C4'-P-C4' energy: -40.488
flat angles P-C4'-P energy: -31.726
tors. eta vs tors. theta energy: -43.681
Dist. restrs. and SS energy: 12.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -551.826152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.826152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.227472 (E_RNA)
where:
Base-Base interactions energy: -382.091
where: short stacking energy: -145.983
Base-Backbone interact. energy: -1.673
local terms energy: -171.464241
where:
bonds (distance) C4'-P energy: -32.751
bonds (distance) P-C4' energy: -41.603
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -28.332
tors. eta vs tors. theta energy: -34.277
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: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -625.024328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.412309 (E_RNA)
where:
Base-Base interactions energy: -440.991
where: short stacking energy: -177.212
Base-Backbone interact. energy: -0.681
local terms energy: -185.739645
where:
bonds (distance) C4'-P energy: -38.360
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -41.088
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -48.170
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -502.158785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.158785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.509577 (E_RNA)
where:
Base-Base interactions energy: -348.098
where: short stacking energy: -140.331
Base-Backbone interact. energy: -0.838
local terms energy: -162.573850
where:
bonds (distance) C4'-P energy: -31.152
bonds (distance) P-C4' energy: -37.527
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -38.493
Dist. restrs. and SS energy: 9.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -572.920337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.920337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.620093 (E_RNA)
where:
Base-Base interactions energy: -398.966
where: short stacking energy: -162.854
Base-Backbone interact. energy: -0.825
local terms energy: -186.829172
where:
bonds (distance) C4'-P energy: -33.583
bonds (distance) P-C4' energy: -35.365
flat angles C4'-P-C4' energy: -44.921
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -47.033
Dist. restrs. and SS energy: 13.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -444.543856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.543856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.845370 (E_RNA)
where:
Base-Base interactions energy: -298.443
where: short stacking energy: -115.449
Base-Backbone interact. energy: -0.555
local terms energy: -154.846643
where:
bonds (distance) C4'-P energy: -35.240
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -35.879
flat angles P-C4'-P energy: -29.038
tors. eta vs tors. theta energy: -23.616
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -509.099435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.099435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.633971 (E_RNA)
where:
Base-Base interactions energy: -354.067
where: short stacking energy: -133.393
Base-Backbone interact. energy: -0.725
local terms energy: -160.841968
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -36.643
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -40.112
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -445.556447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.556447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.979142 (E_RNA)
where:
Base-Base interactions energy: -299.080
where: short stacking energy: -122.855
Base-Backbone interact. energy: -0.210
local terms energy: -154.689269
where:
bonds (distance) C4'-P energy: -35.699
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -37.338
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -33.689
Dist. restrs. and SS energy: 8.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -381.667125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.667125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.951490 (E_RNA)
where:
Base-Base interactions energy: -264.212
where: short stacking energy: -115.814
Base-Backbone interact. energy: 0.001
local terms energy: -132.740264
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -22.706
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -30.081
Dist. restrs. and SS energy: 15.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -444.288314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.288314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.628749 (E_RNA)
where:
Base-Base interactions energy: -302.331
where: short stacking energy: -121.470
Base-Backbone interact. energy: 0.067
local terms energy: -153.364774
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -35.045
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -33.735
Dist. restrs. and SS energy: 11.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -625.644837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.644837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.122779 (E_RNA)
where:
Base-Base interactions energy: -443.601
where: short stacking energy: -177.300
Base-Backbone interact. energy: -1.147
local terms energy: -182.374842
where:
bonds (distance) C4'-P energy: -34.683
bonds (distance) P-C4' energy: -36.245
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -49.289
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -633.023627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.023627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.675099 (E_RNA)
where:
Base-Base interactions energy: -439.529
where: short stacking energy: -183.851
Base-Backbone interact. energy: -1.002
local terms energy: -194.144404
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -45.337
flat angles C4'-P-C4' energy: -41.784
flat angles P-C4'-P energy: -27.461
tors. eta vs tors. theta energy: -51.648
Dist. restrs. and SS energy: 1.651 (S_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: 5
Temperature: 1.000000
Total energy: -563.139025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.139025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.032857 (E_RNA)
where:
Base-Base interactions energy: -387.192
where: short stacking energy: -154.623
Base-Backbone interact. energy: -1.476
local terms energy: -178.365127
where:
bonds (distance) C4'-P energy: -41.265
bonds (distance) P-C4' energy: -40.971
flat angles C4'-P-C4' energy: -39.954
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -34.116
Dist. restrs. and SS energy: 3.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -578.576325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.927057 (E_RNA)
where:
Base-Base interactions energy: -392.117
where: short stacking energy: -159.214
Base-Backbone interact. energy: -0.455
local terms energy: -192.354684
where:
bonds (distance) C4'-P energy: -32.507
bonds (distance) P-C4' energy: -44.368
flat angles C4'-P-C4' energy: -38.839
flat angles P-C4'-P energy: -27.383
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 6.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -521.307238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.379052 (E_RNA)
where:
Base-Base interactions energy: -362.234
where: short stacking energy: -143.337
Base-Backbone interact. energy: -0.502
local terms energy: -162.643410
where:
bonds (distance) C4'-P energy: -34.794
bonds (distance) P-C4' energy: -36.166
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -562.492292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.492292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.367449 (E_RNA)
where:
Base-Base interactions energy: -373.814
where: short stacking energy: -142.290
Base-Backbone interact. energy: -0.953
local terms energy: -188.600339
where:
bonds (distance) C4'-P energy: -35.045
bonds (distance) P-C4' energy: -36.864
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -31.887
tors. eta vs tors. theta energy: -44.598
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: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -456.677231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.677231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.441427 (E_RNA)
where:
Base-Base interactions energy: -321.634
where: short stacking energy: -126.987
Base-Backbone interact. energy: -0.626
local terms energy: -147.181863
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -41.466
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -33.629
Dist. restrs. and SS energy: 12.764 (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: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -469.418385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.418385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.348849 (E_RNA)
where:
Base-Base interactions energy: -339.405
where: short stacking energy: -142.073
Base-Backbone interact. energy: -0.953
local terms energy: -134.990305
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -28.767
tors. eta vs tors. theta energy: -31.758
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -410.029591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.029591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.517217 (E_RNA)
where:
Base-Base interactions energy: -297.623
where: short stacking energy: -117.234
Base-Backbone interact. energy: -1.726
local terms energy: -124.168485
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -23.130
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -27.028
Dist. restrs. and SS energy: 13.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -480.469035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.469035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.570958 (E_RNA)
where:
Base-Base interactions energy: -344.499
where: short stacking energy: -139.887
Base-Backbone interact. energy: 2.094
local terms energy: -147.166036
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -33.529
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -25.047
tors. eta vs tors. theta energy: -25.310
Dist. restrs. and SS energy: 9.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -647.312951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.312951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.186835 (E_RNA)
where:
Base-Base interactions energy: -458.017
where: short stacking energy: -178.528
Base-Backbone interact. energy: -0.213
local terms energy: -190.956712
where:
bonds (distance) C4'-P energy: -38.707
bonds (distance) P-C4' energy: -39.273
flat angles C4'-P-C4' energy: -42.068
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -44.463
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -632.135341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.135341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.617290 (E_RNA)
where:
Base-Base interactions energy: -446.829
where: short stacking energy: -182.798
Base-Backbone interact. energy: -0.524
local terms energy: -185.263548
where:
bonds (distance) C4'-P energy: -41.257
bonds (distance) P-C4' energy: -42.925
flat angles C4'-P-C4' energy: -37.121
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -45.525
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: 2
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -575.914540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.914540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.550820 (E_RNA)
where:
Base-Base interactions energy: -399.722
where: short stacking energy: -166.452
Base-Backbone interact. energy: -0.962
local terms energy: -181.866202
where:
bonds (distance) C4'-P energy: -39.747
bonds (distance) P-C4' energy: -39.390
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -50.401
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: 4, replica: 7
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -590.732242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.732242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.407087 (E_RNA)
where:
Base-Base interactions energy: -404.333
where: short stacking energy: -152.945
Base-Backbone interact. energy: -0.905
local terms energy: -190.168260
where:
bonds (distance) C4'-P energy: -38.764
bonds (distance) P-C4' energy: -36.386
flat angles C4'-P-C4' energy: -48.395
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 4.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -561.416723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.416723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.728740 (E_RNA)
where:
Base-Base interactions energy: -387.694
where: short stacking energy: -158.881
Base-Backbone interact. energy: -0.565
local terms energy: -177.469952
where:
bonds (distance) C4'-P energy: -42.149
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -44.910
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -36.944
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -521.917832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.406083 (E_RNA)
where:
Base-Base interactions energy: -349.027
where: short stacking energy: -137.944
Base-Backbone interact. energy: -2.238
local terms energy: -176.140696
where:
bonds (distance) C4'-P energy: -36.003
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -36.753
flat angles P-C4'-P energy: -29.030
tors. eta vs tors. theta energy: -43.350
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -513.481555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.481555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.257362 (E_RNA)
where:
Base-Base interactions energy: -345.866
where: short stacking energy: -141.397
Base-Backbone interact. energy: -0.990
local terms energy: -172.401052
where:
bonds (distance) C4'-P energy: -36.932
bonds (distance) P-C4' energy: -37.711
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -37.477
Dist. restrs. and SS energy: 5.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -494.249905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.081671 (E_RNA)
where:
Base-Base interactions energy: -344.829
where: short stacking energy: -120.437
Base-Backbone interact. energy: 1.950
local terms energy: -158.202537
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -32.120
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -37.186
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. 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: -530.781647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.781647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.469289 (E_RNA)
where:
Base-Base interactions energy: -347.819
where: short stacking energy: -139.826
Base-Backbone interact. energy: -0.584
local terms energy: -184.066204
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -37.078
flat angles C4'-P-C4' energy: -43.874
flat angles P-C4'-P energy: -30.787
tors. eta vs tors. theta energy: -43.200
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -465.337440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.337440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.318907 (E_RNA)
where:
Base-Base interactions energy: -334.328
where: short stacking energy: -123.619
Base-Backbone interact. energy: -0.496
local terms energy: -136.495058
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -33.906
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -32.752
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -656.818446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.818446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.174839 (E_RNA)
where:
Base-Base interactions energy: -454.820
where: short stacking energy: -193.209
Base-Backbone interact. energy: -0.272
local terms energy: -204.082098
where:
bonds (distance) C4'-P energy: -42.176
bonds (distance) P-C4' energy: -34.522
flat angles C4'-P-C4' energy: -46.480
flat angles P-C4'-P energy: -28.856
tors. eta vs tors. theta energy: -52.048
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: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -619.736749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.736749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.061926 (E_RNA)
where:
Base-Base interactions energy: -422.681
where: short stacking energy: -175.121
Base-Backbone interact. energy: -1.759
local terms energy: -197.622473
where:
bonds (distance) C4'-P energy: -43.093
bonds (distance) P-C4' energy: -35.902
flat angles C4'-P-C4' energy: -45.140
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 2.325 (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: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -601.275391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.275391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.541587 (E_RNA)
where:
Base-Base interactions energy: -402.043
where: short stacking energy: -170.858
Base-Backbone interact. energy: -0.986
local terms energy: -202.512271
where:
bonds (distance) C4'-P energy: -41.081
bonds (distance) P-C4' energy: -37.084
flat angles C4'-P-C4' energy: -47.870
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -50.825
Dist. restrs. and SS energy: 4.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -591.061797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.483534 (E_RNA)
where:
Base-Base interactions energy: -413.687
where: short stacking energy: -159.205
Base-Backbone interact. energy: -0.631
local terms energy: -187.165401
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -43.565
flat angles P-C4'-P energy: -29.589
tors. eta vs tors. theta energy: -49.385
Dist. restrs. and SS energy: 10.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -560.296479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.296479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.605003 (E_RNA)
where:
Base-Base interactions energy: -385.621
where: short stacking energy: -163.158
Base-Backbone interact. energy: -0.086
local terms energy: -183.897209
where:
bonds (distance) C4'-P energy: -41.416
bonds (distance) P-C4' energy: -39.384
flat angles C4'-P-C4' energy: -32.466
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -52.744
Dist. restrs. and SS energy: 9.309 (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: 3
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -559.275073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.275073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.895310 (E_RNA)
where:
Base-Base interactions energy: -387.967
where: short stacking energy: -156.249
Base-Backbone interact. energy: 1.620
local terms energy: -181.548079
where:
bonds (distance) C4'-P energy: -34.777
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -43.594
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -49.486
Dist. restrs. and SS energy: 8.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -547.292008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.781639 (E_RNA)
where:
Base-Base interactions energy: -376.766
where: short stacking energy: -155.323
Base-Backbone interact. energy: -0.517
local terms energy: -174.498953
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -34.711
flat angles C4'-P-C4' energy: -39.382
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -573.529719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.529719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.573359 (E_RNA)
where:
Base-Base interactions energy: -398.940
where: short stacking energy: -153.124
Base-Backbone interact. energy: 1.126
local terms energy: -177.759434
where:
bonds (distance) C4'-P energy: -36.482
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -37.384
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -45.055
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: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -470.038150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.038150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.199328 (E_RNA)
where:
Base-Base interactions energy: -317.580
where: short stacking energy: -109.135
Base-Backbone interact. energy: -0.502
local terms energy: -158.116887
where:
bonds (distance) C4'-P energy: -39.200
bonds (distance) P-C4' energy: -38.399
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -32.059
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -506.747890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.747890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.293185 (E_RNA)
where:
Base-Base interactions energy: -351.282
where: short stacking energy: -134.955
Base-Backbone interact. energy: -0.086
local terms energy: -156.925450
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -34.814
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -37.850
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -650.866760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.866760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.700893 (E_RNA)
where:
Base-Base interactions energy: -442.289
where: short stacking energy: -180.375
Base-Backbone interact. energy: -0.620
local terms energy: -209.791743
where:
bonds (distance) C4'-P energy: -34.694
bonds (distance) P-C4' energy: -40.982
flat angles C4'-P-C4' energy: -42.610
flat angles P-C4'-P energy: -40.510
tors. eta vs tors. theta energy: -50.996
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -631.267867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.267867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.050934 (E_RNA)
where:
Base-Base interactions energy: -431.523
where: short stacking energy: -185.814
Base-Backbone interact. energy: -1.342
local terms energy: -200.185357
where:
bonds (distance) C4'-P energy: -38.585
bonds (distance) P-C4' energy: -43.653
flat angles C4'-P-C4' energy: -41.960
flat angles P-C4'-P energy: -27.306
tors. eta vs tors. theta energy: -48.680
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: 3, replica: 2
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -656.259223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.259223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.733769 (E_RNA)
where:
Base-Base interactions energy: -455.627
where: short stacking energy: -182.435
Base-Backbone interact. energy: -0.813
local terms energy: -200.293643
where:
bonds (distance) C4'-P energy: -39.268
bonds (distance) P-C4' energy: -40.296
flat angles C4'-P-C4' energy: -46.651
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -53.558
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -593.421168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.421168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.966157 (E_RNA)
where:
Base-Base interactions energy: -413.776
where: short stacking energy: -157.839
Base-Backbone interact. energy: 2.816
local terms energy: -191.005318
where:
bonds (distance) C4'-P energy: -35.693
bonds (distance) P-C4' energy: -36.772
flat angles C4'-P-C4' energy: -41.945
flat angles P-C4'-P energy: -29.823
tors. eta vs tors. theta energy: -46.771
Dist. restrs. and SS energy: 8.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -584.383744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.383744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.244432 (E_RNA)
where:
Base-Base interactions energy: -403.258
where: short stacking energy: -171.921
Base-Backbone interact. energy: -0.943
local terms energy: -189.043142
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -29.870
flat angles C4'-P-C4' energy: -41.457
flat angles P-C4'-P energy: -30.074
tors. eta vs tors. theta energy: -58.016
Dist. restrs. and SS energy: 8.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -548.652689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.347722 (E_RNA)
where:
Base-Base interactions energy: -391.690
where: short stacking energy: -159.344
Base-Backbone interact. energy: -0.396
local terms energy: -162.261391
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -35.028
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -43.391
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -579.944529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.944529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.749973 (E_RNA)
where:
Base-Base interactions energy: -395.550
where: short stacking energy: -159.510
Base-Backbone interact. energy: -1.275
local terms energy: -183.924534
where:
bonds (distance) C4'-P energy: -36.205
bonds (distance) P-C4' energy: -28.721
flat angles C4'-P-C4' energy: -39.193
flat angles P-C4'-P energy: -30.015
tors. eta vs tors. theta energy: -49.791
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: 8
Temperature: 1.250000
Total energy: -521.924168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.924168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.740968 (E_RNA)
where:
Base-Base interactions energy: -353.742
where: short stacking energy: -141.672
Base-Backbone interact. energy: -0.431
local terms energy: -173.567977
where:
bonds (distance) C4'-P energy: -35.204
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -36.744
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -43.812
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -551.142281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.000705 (E_RNA)
where:
Base-Base interactions energy: -382.808
where: short stacking energy: -144.010
Base-Backbone interact. energy: 2.847
local terms energy: -173.040268
where:
bonds (distance) C4'-P energy: -31.909
bonds (distance) P-C4' energy: -41.350
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -41.752
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -475.509742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.509742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.669914 (E_RNA)
where:
Base-Base interactions energy: -317.222
where: short stacking energy: -125.701
Base-Backbone interact. energy: -0.613
local terms energy: -164.834559
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -44.468
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -29.949
Dist. restrs. and SS energy: 7.160 (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: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -645.202689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.202689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.530897 (E_RNA)
where:
Base-Base interactions energy: -453.292
where: short stacking energy: -177.130
Base-Backbone interact. energy: -1.648
local terms energy: -191.590879
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -41.535
flat angles C4'-P-C4' energy: -37.565
flat angles P-C4'-P energy: -30.200
tors. eta vs tors. theta energy: -46.987
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: 9
Temperature: 0.950000
Total energy: -669.511588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.511588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.778758 (E_RNA)
where:
Base-Base interactions energy: -471.198
where: short stacking energy: -187.414
Base-Backbone interact. energy: -0.529
local terms energy: -198.051261
where:
bonds (distance) C4'-P energy: -34.006
bonds (distance) P-C4' energy: -36.651
flat angles C4'-P-C4' energy: -49.203
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -653.728184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.728184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.845876 (E_RNA)
where:
Base-Base interactions energy: -454.077
where: short stacking energy: -177.136
Base-Backbone interact. energy: -0.330
local terms energy: -200.439530
where:
bonds (distance) C4'-P energy: -31.959
bonds (distance) P-C4' energy: -45.509
flat angles C4'-P-C4' energy: -39.035
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -58.957
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: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -588.208373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.208373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.713754 (E_RNA)
where:
Base-Base interactions energy: -411.951
where: short stacking energy: -157.184
Base-Backbone interact. energy: -0.767
local terms energy: -184.995691
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -44.688
flat angles C4'-P-C4' energy: -43.644
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 9.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -573.494343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.905601 (E_RNA)
where:
Base-Base interactions energy: -401.497
where: short stacking energy: -168.573
Base-Backbone interact. energy: -0.590
local terms energy: -178.818537
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -39.420
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -604.688391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.688391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.355084 (E_RNA)
where:
Base-Base interactions energy: -423.335
where: short stacking energy: -171.126
Base-Backbone interact. energy: 4.107
local terms energy: -186.126862
where:
bonds (distance) C4'-P energy: -38.453
bonds (distance) P-C4' energy: -34.118
flat angles C4'-P-C4' energy: -40.982
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -47.839
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: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -537.148957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.148957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.258886 (E_RNA)
where:
Base-Base interactions energy: -379.553
where: short stacking energy: -154.462
Base-Backbone interact. energy: -0.362
local terms energy: -163.343562
where:
bonds (distance) C4'-P energy: -33.623
bonds (distance) P-C4' energy: -35.903
flat angles C4'-P-C4' energy: -39.779
flat angles P-C4'-P energy: -14.611
tors. eta vs tors. theta energy: -39.429
Dist. restrs. and SS energy: 6.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -552.314500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.331546 (E_RNA)
where:
Base-Base interactions energy: -378.576
where: short stacking energy: -154.532
Base-Backbone interact. energy: 3.078
local terms energy: -179.832970
where:
bonds (distance) C4'-P energy: -34.203
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -38.682
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -46.122
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: 9, replica: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -503.737853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.737853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.384064 (E_RNA)
where:
Base-Base interactions energy: -369.658
where: short stacking energy: -134.725
Base-Backbone interact. energy: -0.310
local terms energy: -138.415883
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -29.631
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -477.052089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.052089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.729073 (E_RNA)
where:
Base-Base interactions energy: -328.279
where: short stacking energy: -118.251
Base-Backbone interact. energy: -2.689
local terms energy: -149.760571
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -37.877
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -32.600
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -680.228403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.228403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.993760 (E_RNA)
where:
Base-Base interactions energy: -483.041
where: short stacking energy: -184.446
Base-Backbone interact. energy: -0.126
local terms energy: -197.826986
where:
bonds (distance) C4'-P energy: -38.555
bonds (distance) P-C4' energy: -39.964
flat angles C4'-P-C4' energy: -44.634
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -51.080
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -637.220338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.220338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.854750 (E_RNA)
where:
Base-Base interactions energy: -447.534
where: short stacking energy: -190.280
Base-Backbone interact. energy: 1.647
local terms energy: -192.967613
where:
bonds (distance) C4'-P energy: -36.775
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -39.732
flat angles P-C4'-P energy: -32.991
tors. eta vs tors. theta energy: -48.540
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -647.696178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.696178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.547240 (E_RNA)
where:
Base-Base interactions energy: -461.188
where: short stacking energy: -172.423
Base-Backbone interact. energy: -0.965
local terms energy: -186.393928
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -32.088
flat angles C4'-P-C4' energy: -39.509
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -57.859
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: 4, replica: 6
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -595.636817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.636817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.866112 (E_RNA)
where:
Base-Base interactions energy: -421.550
where: short stacking energy: -172.442
Base-Backbone interact. energy: 5.949
local terms energy: -183.265217
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -40.874
flat angles P-C4'-P energy: -30.721
tors. eta vs tors. theta energy: -48.724
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: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -626.277659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.277659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.830963 (E_RNA)
where:
Base-Base interactions energy: -442.777
where: short stacking energy: -167.620
Base-Backbone interact. energy: 0.606
local terms energy: -184.659178
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -32.497
flat angles C4'-P-C4' energy: -41.558
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -53.611
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: 7
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -558.038247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.038247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.011772 (E_RNA)
where:
Base-Base interactions energy: -392.867
where: short stacking energy: -171.800
Base-Backbone interact. energy: 0.975
local terms energy: -177.120320
where:
bonds (distance) C4'-P energy: -34.183
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -42.490
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -54.398
Dist. restrs. and SS energy: 10.974 (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: 9
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -596.171187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.137475 (E_RNA)
where:
Base-Base interactions energy: -402.591
where: short stacking energy: -171.192
Base-Backbone interact. energy: -1.483
local terms energy: -197.063811
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -33.473
flat angles C4'-P-C4' energy: -45.934
flat angles P-C4'-P energy: -32.158
tors. eta vs tors. theta energy: -56.256
Dist. restrs. and SS energy: 4.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -496.998882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.998882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.928221 (E_RNA)
where:
Base-Base interactions energy: -334.124
where: short stacking energy: -140.726
Base-Backbone interact. energy: -0.591
local terms energy: -168.213732
where:
bonds (distance) C4'-P energy: -39.382
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -36.646
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -37.952
Dist. restrs. and SS energy: 5.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -554.060332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.060332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.556207 (E_RNA)
where:
Base-Base interactions energy: -380.087
where: short stacking energy: -159.016
Base-Backbone interact. energy: -0.364
local terms energy: -181.105409
where:
bonds (distance) C4'-P energy: -39.552
bonds (distance) P-C4' energy: -32.195
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -29.817
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -511.404101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.404101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.210740 (E_RNA)
where:
Base-Base interactions energy: -359.678
where: short stacking energy: -149.720
Base-Backbone interact. energy: -0.205
local terms energy: -154.328412
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -40.955
flat angles P-C4'-P energy: -18.606
tors. eta vs tors. theta energy: -37.824
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -680.931886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.931886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.628993 (E_RNA)
where:
Base-Base interactions energy: -479.240
where: short stacking energy: -193.177
Base-Backbone interact. energy: 0.656
local terms energy: -203.044580
where:
bonds (distance) C4'-P energy: -34.806
bonds (distance) P-C4' energy: -38.775
flat angles C4'-P-C4' energy: -46.612
flat angles P-C4'-P energy: -30.227
tors. eta vs tors. theta energy: -52.624
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -664.315910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.315910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.280767 (E_RNA)
where:
Base-Base interactions energy: -461.626
where: short stacking energy: -177.118
Base-Backbone interact. energy: 0.168
local terms energy: -203.823098
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -39.619
flat angles C4'-P-C4' energy: -40.377
flat angles P-C4'-P energy: -32.953
tors. eta vs tors. theta energy: -56.566
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -638.901232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.901232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.809456 (E_RNA)
where:
Base-Base interactions energy: -441.604
where: short stacking energy: -182.088
Base-Backbone interact. energy: 0.290
local terms energy: -198.495221
where:
bonds (distance) C4'-P energy: -37.154
bonds (distance) P-C4' energy: -42.160
flat angles C4'-P-C4' energy: -45.029
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -50.481
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: 4, replica: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -643.368667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.368667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.500355 (E_RNA)
where:
Base-Base interactions energy: -451.305
where: short stacking energy: -184.019
Base-Backbone interact. energy: 0.207
local terms energy: -193.401602
where:
bonds (distance) C4'-P energy: -36.100
bonds (distance) P-C4' energy: -39.622
flat angles C4'-P-C4' energy: -43.640
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -50.323
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: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -603.325178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.325178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.375031 (E_RNA)
where:
Base-Base interactions energy: -411.004
where: short stacking energy: -171.260
Base-Backbone interact. energy: 0.304
local terms energy: -197.674803
where:
bonds (distance) C4'-P energy: -36.251
bonds (distance) P-C4' energy: -42.943
flat angles C4'-P-C4' energy: -41.807
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -51.032
Dist. restrs. and SS energy: 5.050 (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: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -641.041505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.189084 (E_RNA)
where:
Base-Base interactions energy: -440.337
where: short stacking energy: -182.462
Base-Backbone interact. energy: -0.544
local terms energy: -204.307741
where:
bonds (distance) C4'-P energy: -34.381
bonds (distance) P-C4' energy: -38.651
flat angles C4'-P-C4' energy: -43.314
flat angles P-C4'-P energy: -31.667
tors. eta vs tors. theta energy: -56.294
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -548.072276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.072276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.193519 (E_RNA)
where:
Base-Base interactions energy: -370.762
where: short stacking energy: -159.949
Base-Backbone interact. energy: -0.517
local terms energy: -180.915148
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -41.744
flat angles C4'-P-C4' energy: -43.105
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -42.890
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -544.482897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.482897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.058190 (E_RNA)
where:
Base-Base interactions energy: -391.749
where: short stacking energy: -151.485
Base-Backbone interact. energy: 1.072
local terms energy: -158.381421
where:
bonds (distance) C4'-P energy: -34.735
bonds (distance) P-C4' energy: -21.455
flat angles C4'-P-C4' energy: -38.515
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -44.548
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -508.654475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.654475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.770842 (E_RNA)
where:
Base-Base interactions energy: -353.247
where: short stacking energy: -138.938
Base-Backbone interact. energy: 1.197
local terms energy: -160.721741
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -27.679
tors. eta vs tors. theta energy: -41.314
Dist. restrs. and SS energy: 4.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -528.249398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.249398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.195026 (E_RNA)
where:
Base-Base interactions energy: -376.366
where: short stacking energy: -146.309
Base-Backbone interact. energy: -0.553
local terms energy: -152.275778
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -31.889
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -39.962
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: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -687.198083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.198083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.885383 (E_RNA)
where:
Base-Base interactions energy: -470.798
where: short stacking energy: -193.709
Base-Backbone interact. energy: -1.564
local terms energy: -215.523054
where:
bonds (distance) C4'-P energy: -37.019
bonds (distance) P-C4' energy: -45.602
flat angles C4'-P-C4' energy: -46.516
flat angles P-C4'-P energy: -33.647
tors. eta vs tors. theta energy: -52.739
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -654.206285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.206285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.690636 (E_RNA)
where:
Base-Base interactions energy: -450.825
where: short stacking energy: -186.872
Base-Backbone interact. energy: -0.251
local terms energy: -203.614981
where:
bonds (distance) C4'-P energy: -34.369
bonds (distance) P-C4' energy: -42.059
flat angles C4'-P-C4' energy: -38.575
flat angles P-C4'-P energy: -32.135
tors. eta vs tors. theta energy: -56.477
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: 10
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -639.839824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.839824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.192458 (E_RNA)
where:
Base-Base interactions energy: -442.514
where: short stacking energy: -189.326
Base-Backbone interact. energy: -0.427
local terms energy: -197.251533
where:
bonds (distance) C4'-P energy: -35.923
bonds (distance) P-C4' energy: -36.738
flat angles C4'-P-C4' energy: -41.707
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -53.490
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -622.417686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.417686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.085616 (E_RNA)
where:
Base-Base interactions energy: -429.112
where: short stacking energy: -188.234
Base-Backbone interact. energy: -0.280
local terms energy: -196.692709
where:
bonds (distance) C4'-P energy: -32.906
bonds (distance) P-C4' energy: -39.759
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -31.051
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 3.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -635.249205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.249205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.222020 (E_RNA)
where:
Base-Base interactions energy: -430.434
where: short stacking energy: -189.537
Base-Backbone interact. energy: 0.129
local terms energy: -205.916754
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -37.256
flat angles C4'-P-C4' energy: -44.488
flat angles P-C4'-P energy: -30.594
tors. eta vs tors. theta energy: -63.184
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -560.440607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.440607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.257148 (E_RNA)
where:
Base-Base interactions energy: -378.367
where: short stacking energy: -149.535
Base-Backbone interact. energy: 0.130
local terms energy: -191.020166
where:
bonds (distance) C4'-P energy: -33.660
bonds (distance) P-C4' energy: -43.198
flat angles C4'-P-C4' energy: -44.432
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 8.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -567.594439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.466784 (E_RNA)
where:
Base-Base interactions energy: -379.423
where: short stacking energy: -150.233
Base-Backbone interact. energy: -0.563
local terms energy: -194.481054
where:
bonds (distance) C4'-P energy: -35.180
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -35.963
tors. eta vs tors. theta energy: -51.339
Dist. restrs. and SS energy: 6.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -519.126867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.126867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.675265 (E_RNA)
where:
Base-Base interactions energy: -348.224
where: short stacking energy: -140.827
Base-Backbone interact. energy: -1.005
local terms energy: -174.446576
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -42.879
flat angles P-C4'-P energy: -27.346
tors. eta vs tors. theta energy: -47.069
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -522.442698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.442698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.103313 (E_RNA)
where:
Base-Base interactions energy: -370.700
where: short stacking energy: -139.811
Base-Backbone interact. energy: 8.724
local terms energy: -163.127220
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -41.039
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -41.819
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: 10, replica: 3
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -537.053557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.053557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.275773 (E_RNA)
where:
Base-Base interactions energy: -379.231
where: short stacking energy: -162.140
Base-Backbone interact. energy: -0.656
local terms energy: -166.388482
where:
bonds (distance) C4'-P energy: -37.687
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -42.704
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -41.801
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -686.105032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.105032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.768582 (E_RNA)
where:
Base-Base interactions energy: -479.783
where: short stacking energy: -208.042
Base-Backbone interact. energy: 0.956
local terms energy: -207.941473
where:
bonds (distance) C4'-P energy: -40.265
bonds (distance) P-C4' energy: -38.430
flat angles C4'-P-C4' energy: -41.345
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -62.358
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: 2, replica: 10
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -664.637003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.637003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.054397 (E_RNA)
where:
Base-Base interactions energy: -464.141
where: short stacking energy: -196.814
Base-Backbone interact. energy: -0.204
local terms energy: -200.709931
where:
bonds (distance) C4'-P energy: -43.396
bonds (distance) P-C4' energy: -34.381
flat angles C4'-P-C4' energy: -41.843
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -59.870
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: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -678.417773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.496355 (E_RNA)
where:
Base-Base interactions energy: -472.739
where: short stacking energy: -198.412
Base-Backbone interact. energy: -0.489
local terms energy: -205.268221
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -39.412
flat angles C4'-P-C4' energy: -46.795
flat angles P-C4'-P energy: -29.983
tors. eta vs tors. theta energy: -58.856
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -661.996168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.996168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.336984 (E_RNA)
where:
Base-Base interactions energy: -464.612
where: short stacking energy: -188.138
Base-Backbone interact. energy: -0.908
local terms energy: -196.816826
where:
bonds (distance) C4'-P energy: -33.388
bonds (distance) P-C4' energy: -40.397
flat angles C4'-P-C4' energy: -38.039
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -57.919
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: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -610.478948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.478948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.701350 (E_RNA)
where:
Base-Base interactions energy: -430.745
where: short stacking energy: -188.094
Base-Backbone interact. energy: -1.210
local terms energy: -181.746791
where:
bonds (distance) C4'-P energy: -33.191
bonds (distance) P-C4' energy: -25.388
flat angles C4'-P-C4' energy: -38.410
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -55.320
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -609.091892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.091892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.559448 (E_RNA)
where:
Base-Base interactions energy: -428.414
where: short stacking energy: -176.826
Base-Backbone interact. energy: -0.467
local terms energy: -181.678479
where:
bonds (distance) C4'-P energy: -32.850
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -29.666
tors. eta vs tors. theta energy: -54.646
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: 7, replica: 6
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -511.474424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.474424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.477882 (E_RNA)
where:
Base-Base interactions energy: -341.703
where: short stacking energy: -135.671
Base-Backbone interact. energy: -1.021
local terms energy: -174.753220
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -39.120
flat angles C4'-P-C4' energy: -41.608
flat angles P-C4'-P energy: -26.838
tors. eta vs tors. theta energy: -36.726
Dist. restrs. and SS energy: 6.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -567.498569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.479656 (E_RNA)
where:
Base-Base interactions energy: -398.582
where: short stacking energy: -159.372
Base-Backbone interact. energy: -1.397
local terms energy: -170.500665
where:
bonds (distance) C4'-P energy: -36.223
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -31.317
tors. eta vs tors. theta energy: -45.447
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -501.931392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.931392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.699476 (E_RNA)
where:
Base-Base interactions energy: -351.267
where: short stacking energy: -128.319
Base-Backbone interact. energy: 0.259
local terms energy: -157.691303
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -36.713
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 6.768 (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: 3
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -523.593514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.593514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.607977 (E_RNA)
where:
Base-Base interactions energy: -352.128
where: short stacking energy: -144.943
Base-Backbone interact. energy: -0.129
local terms energy: -175.350565
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -38.145
flat angles C4'-P-C4' energy: -40.409
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 4.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -681.676385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.676385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.308582 (E_RNA)
where:
Base-Base interactions energy: -466.285
where: short stacking energy: -196.871
Base-Backbone interact. energy: -0.360
local terms energy: -215.662931
where:
bonds (distance) C4'-P energy: -42.409
bonds (distance) P-C4' energy: -44.053
flat angles C4'-P-C4' energy: -45.131
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -56.876
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: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -686.672483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.672483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.996274 (E_RNA)
where:
Base-Base interactions energy: -489.834
where: short stacking energy: -196.356
Base-Backbone interact. energy: -0.092
local terms energy: -197.070406
where:
bonds (distance) C4'-P energy: -39.389
bonds (distance) P-C4' energy: -35.262
flat angles C4'-P-C4' energy: -38.914
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -62.289
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: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -670.567924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.096528 (E_RNA)
where:
Base-Base interactions energy: -462.972
where: short stacking energy: -199.570
Base-Backbone interact. energy: -0.701
local terms energy: -207.423689
where:
bonds (distance) C4'-P energy: -37.276
bonds (distance) P-C4' energy: -36.912
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -39.006
tors. eta vs tors. theta energy: -59.413
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: 4, replica: 9
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -673.038251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.038251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.204154 (E_RNA)
where:
Base-Base interactions energy: -470.071
where: short stacking energy: -187.888
Base-Backbone interact. energy: 0.298
local terms energy: -203.431262
where:
bonds (distance) C4'-P energy: -38.251
bonds (distance) P-C4' energy: -38.178
flat angles C4'-P-C4' energy: -43.657
flat angles P-C4'-P energy: -25.385
tors. eta vs tors. theta energy: -57.961
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: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -634.718680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.718680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.282850 (E_RNA)
where:
Base-Base interactions energy: -441.643
where: short stacking energy: -193.259
Base-Backbone interact. energy: 1.069
local terms energy: -194.708739
where:
bonds (distance) C4'-P energy: -36.799
bonds (distance) P-C4' energy: -33.826
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -31.869
tors. eta vs tors. theta energy: -55.985
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: 4
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -583.032347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.032347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.005714 (E_RNA)
where:
Base-Base interactions energy: -408.480
where: short stacking energy: -160.091
Base-Backbone interact. energy: -0.375
local terms energy: -180.150594
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -39.087
flat angles C4'-P-C4' energy: -37.383
flat angles P-C4'-P energy: -28.703
tors. eta vs tors. theta energy: -45.567
Dist. restrs. and SS energy: 5.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -569.768158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.768158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.243444 (E_RNA)
where:
Base-Base interactions energy: -381.051
where: short stacking energy: -149.885
Base-Backbone interact. energy: -0.312
local terms energy: -191.880107
where:
bonds (distance) C4'-P energy: -36.013
bonds (distance) P-C4' energy: -38.580
flat angles C4'-P-C4' energy: -43.910
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -51.563
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -531.317513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.317513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.112435 (E_RNA)
where:
Base-Base interactions energy: -353.967
where: short stacking energy: -144.060
Base-Backbone interact. energy: -0.444
local terms energy: -182.701228
where:
bonds (distance) C4'-P energy: -33.651
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -37.386
flat angles P-C4'-P energy: -28.715
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 5.795 (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: 14
Temperature: 1.300000
Total energy: -544.958555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.958555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.954767 (E_RNA)
where:
Base-Base interactions energy: -390.628
where: short stacking energy: -158.379
Base-Backbone interact. energy: 0.249
local terms energy: -157.574831
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -27.797
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -51.110
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -475.362265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.362265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.433440 (E_RNA)
where:
Base-Base interactions energy: -330.111
where: short stacking energy: -131.651
Base-Backbone interact. energy: -1.739
local terms energy: -155.583717
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -39.263
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -35.115
Dist. restrs. and SS energy: 12.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -676.865099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.865099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.360263 (E_RNA)
where:
Base-Base interactions energy: -459.490
where: short stacking energy: -187.887
Base-Backbone interact. energy: -0.328
local terms energy: -217.541271
where:
bonds (distance) C4'-P energy: -42.526
bonds (distance) P-C4' energy: -39.469
flat angles C4'-P-C4' energy: -46.266
flat angles P-C4'-P energy: -34.069
tors. eta vs tors. theta energy: -55.212
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -689.796079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.796079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.374770 (E_RNA)
where:
Base-Base interactions energy: -471.242
where: short stacking energy: -197.388
Base-Backbone interact. energy: 1.284
local terms energy: -220.416398
where:
bonds (distance) C4'-P energy: -39.311
bonds (distance) P-C4' energy: -38.613
flat angles C4'-P-C4' energy: -48.237
flat angles P-C4'-P energy: -34.315
tors. eta vs tors. theta energy: -59.941
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -674.530118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.530118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.102646 (E_RNA)
where:
Base-Base interactions energy: -473.861
where: short stacking energy: -197.855
Base-Backbone interact. energy: -0.601
local terms energy: -200.640696
where:
bonds (distance) C4'-P energy: -36.874
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -44.516
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -61.892
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -659.622527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.622527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.302799 (E_RNA)
where:
Base-Base interactions energy: -457.964
where: short stacking energy: -176.000
Base-Backbone interact. energy: -1.280
local terms energy: -201.059305
where:
bonds (distance) C4'-P energy: -32.745
bonds (distance) P-C4' energy: -41.620
flat angles C4'-P-C4' energy: -43.494
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -53.924
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: 8
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -639.548071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.548071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.212165 (E_RNA)
where:
Base-Base interactions energy: -452.835
where: short stacking energy: -178.274
Base-Backbone interact. energy: -0.363
local terms energy: -187.013907
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -42.653
flat angles C4'-P-C4' energy: -42.744
flat angles P-C4'-P energy: -24.720
tors. eta vs tors. theta energy: -54.777
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: 5
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -612.412551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.412551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.971807 (E_RNA)
where:
Base-Base interactions energy: -416.918
where: short stacking energy: -155.349
Base-Backbone interact. energy: -0.027
local terms energy: -198.026753
where:
bonds (distance) C4'-P energy: -31.679
bonds (distance) P-C4' energy: -42.644
flat angles C4'-P-C4' energy: -42.947
flat angles P-C4'-P energy: -27.792
tors. eta vs tors. theta energy: -52.964
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: 4
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -574.888320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.649565 (E_RNA)
where:
Base-Base interactions energy: -404.192
where: short stacking energy: -159.615
Base-Backbone interact. energy: -0.410
local terms energy: -171.047596
where:
bonds (distance) C4'-P energy: -37.250
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -550.977516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.307333 (E_RNA)
where:
Base-Base interactions energy: -391.091
where: short stacking energy: -166.282
Base-Backbone interact. energy: 0.139
local terms energy: -167.354473
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -23.639
flat angles C4'-P-C4' energy: -38.953
flat angles P-C4'-P energy: -33.339
tors. eta vs tors. theta energy: -39.828
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -536.430153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.430153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.229883 (E_RNA)
where:
Base-Base interactions energy: -388.825
where: short stacking energy: -159.476
Base-Backbone interact. energy: -0.715
local terms energy: -155.689940
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -32.613
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -44.494
Dist. restrs. and SS energy: 8.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -459.233855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.233855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.617998 (E_RNA)
where:
Base-Base interactions energy: -321.705
where: short stacking energy: -129.197
Base-Backbone interact. energy: -0.576
local terms energy: -150.337132
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -38.699
flat angles C4'-P-C4' energy: -36.944
flat angles P-C4'-P energy: -20.480
tors. eta vs tors. theta energy: -35.541
Dist. restrs. and SS energy: 13.384 (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: 10
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -688.968485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.968485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.384986 (E_RNA)
where:
Base-Base interactions energy: -474.587
where: short stacking energy: -201.959
Base-Backbone interact. energy: -0.043
local terms energy: -214.755299
where:
bonds (distance) C4'-P energy: -46.854
bonds (distance) P-C4' energy: -41.275
flat angles C4'-P-C4' energy: -43.027
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -59.767
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -687.160816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.160816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.566442 (E_RNA)
where:
Base-Base interactions energy: -472.416
where: short stacking energy: -197.779
Base-Backbone interact. energy: -0.609
local terms energy: -214.542262
where:
bonds (distance) C4'-P energy: -36.210
bonds (distance) P-C4' energy: -45.803
flat angles C4'-P-C4' energy: -44.543
flat angles P-C4'-P energy: -29.982
tors. eta vs tors. theta energy: -58.005
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: 2
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -676.273160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.389340 (E_RNA)
where:
Base-Base interactions energy: -467.027
where: short stacking energy: -184.061
Base-Backbone interact. energy: -1.874
local terms energy: -207.488344
where:
bonds (distance) C4'-P energy: -34.209
bonds (distance) P-C4' energy: -43.329
flat angles C4'-P-C4' energy: -42.313
flat angles P-C4'-P energy: -30.237
tors. eta vs tors. theta energy: -57.401
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -672.722556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.722556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.248369 (E_RNA)
where:
Base-Base interactions energy: -468.902
where: short stacking energy: -188.038
Base-Backbone interact. energy: -1.013
local terms energy: -203.333026
where:
bonds (distance) C4'-P energy: -35.520
bonds (distance) P-C4' energy: -38.664
flat angles C4'-P-C4' energy: -45.755
flat angles P-C4'-P energy: -30.184
tors. eta vs tors. theta energy: -53.210
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: 8
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -643.899774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.899774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.749804 (E_RNA)
where:
Base-Base interactions energy: -447.578
where: short stacking energy: -173.019
Base-Backbone interact. energy: 1.371
local terms energy: -198.542526
where:
bonds (distance) C4'-P energy: -34.627
bonds (distance) P-C4' energy: -40.313
flat angles C4'-P-C4' energy: -45.060
flat angles P-C4'-P energy: -29.786
tors. eta vs tors. theta energy: -48.756
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -593.332605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.332605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.319052 (E_RNA)
where:
Base-Base interactions energy: -420.430
where: short stacking energy: -173.721
Base-Backbone interact. energy: -0.250
local terms energy: -175.638646
where:
bonds (distance) C4'-P energy: -35.897
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -37.695
flat angles P-C4'-P energy: -19.940
tors. eta vs tors. theta energy: -49.725
Dist. restrs. and SS energy: 2.986 (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: 3
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -592.352681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.352681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.495844 (E_RNA)
where:
Base-Base interactions energy: -419.373
where: short stacking energy: -179.100
Base-Backbone interact. energy: -0.441
local terms energy: -173.681354
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -41.933
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -48.798
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: 8, replica: 4
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -595.048160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.048160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.579537 (E_RNA)
where:
Base-Base interactions energy: -417.173
where: short stacking energy: -176.762
Base-Backbone interact. energy: -0.065
local terms energy: -178.341061
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -37.328
flat angles P-C4'-P energy: -30.851
tors. eta vs tors. theta energy: -50.266
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: 7
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -552.954063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.723744 (E_RNA)
where:
Base-Base interactions energy: -379.349
where: short stacking energy: -145.263
Base-Backbone interact. energy: 1.398
local terms energy: -180.773609
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -40.609
flat angles C4'-P-C4' energy: -36.156
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 5.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -508.680113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.680113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.979672 (E_RNA)
where:
Base-Base interactions energy: -351.840
where: short stacking energy: -148.590
Base-Backbone interact. energy: -1.314
local terms energy: -163.825265
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -37.075
flat angles C4'-P-C4' energy: -39.042
flat angles P-C4'-P energy: -28.099
tors. eta vs tors. theta energy: -34.306
Dist. restrs. and SS energy: 8.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -671.785599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.785599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.701625 (E_RNA)
where:
Base-Base interactions energy: -461.492
where: short stacking energy: -200.296
Base-Backbone interact. energy: 3.672
local terms energy: -214.881373
where:
bonds (distance) C4'-P energy: -34.362
bonds (distance) P-C4' energy: -43.942
flat angles C4'-P-C4' energy: -49.436
flat angles P-C4'-P energy: -30.352
tors. eta vs tors. theta energy: -56.789
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: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -677.118421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.118421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.571367 (E_RNA)
where:
Base-Base interactions energy: -472.207
where: short stacking energy: -194.611
Base-Backbone interact. energy: -1.648
local terms energy: -203.716492
where:
bonds (distance) C4'-P energy: -36.607
bonds (distance) P-C4' energy: -37.302
flat angles C4'-P-C4' energy: -44.694
flat angles P-C4'-P energy: -29.596
tors. eta vs tors. theta energy: -55.517
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -671.282249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.282249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.189045 (E_RNA)
where:
Base-Base interactions energy: -474.387
where: short stacking energy: -179.963
Base-Backbone interact. energy: 0.782
local terms energy: -198.584087
where:
bonds (distance) C4'-P energy: -41.698
bonds (distance) P-C4' energy: -36.023
flat angles C4'-P-C4' energy: -43.634
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -54.107
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: 4, replica: 9
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -661.641852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.641852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.338268 (E_RNA)
where:
Base-Base interactions energy: -465.602
where: short stacking energy: -194.912
Base-Backbone interact. energy: -0.353
local terms energy: -196.383487
where:
bonds (distance) C4'-P energy: -35.348
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -43.379
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -58.623
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -639.046530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.046530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.472977 (E_RNA)
where:
Base-Base interactions energy: -451.501
where: short stacking energy: -173.289
Base-Backbone interact. energy: -1.071
local terms energy: -186.901379
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -35.951
flat angles C4'-P-C4' energy: -37.180
flat angles P-C4'-P energy: -28.280
tors. eta vs tors. theta energy: -53.074
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: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -596.638897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.114780 (E_RNA)
where:
Base-Base interactions energy: -421.531
where: short stacking energy: -178.075
Base-Backbone interact. energy: -0.539
local terms energy: -175.045386
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -31.313
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -53.057
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: 7, replica: 5
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -563.081025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.246616 (E_RNA)
where:
Base-Base interactions energy: -380.139
where: short stacking energy: -161.272
Base-Backbone interact. energy: -0.364
local terms energy: -185.743411
where:
bonds (distance) C4'-P energy: -38.138
bonds (distance) P-C4' energy: -32.960
flat angles C4'-P-C4' energy: -40.186
flat angles P-C4'-P energy: -30.425
tors. eta vs tors. theta energy: -44.035
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: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -569.753118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.219219 (E_RNA)
where:
Base-Base interactions energy: -393.669
where: short stacking energy: -158.522
Base-Backbone interact. energy: -0.309
local terms energy: -177.241190
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -40.457
flat angles C4'-P-C4' energy: -41.967
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -41.387
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: 7
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -567.825883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.825883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.585541 (E_RNA)
where:
Base-Base interactions energy: -391.923
where: short stacking energy: -144.178
Base-Backbone interact. energy: -0.300
local terms energy: -176.363114
where:
bonds (distance) C4'-P energy: -38.049
bonds (distance) P-C4' energy: -37.938
flat angles C4'-P-C4' energy: -37.843
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -39.434
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: 10, replica: 6
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -462.655370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.393592 (E_RNA)
where:
Base-Base interactions energy: -305.015
where: short stacking energy: -136.041
Base-Backbone interact. energy: -0.852
local terms energy: -164.526029
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -38.881
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -28.018
tors. eta vs tors. theta energy: -40.425
Dist. restrs. and SS energy: 7.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -686.345755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.345755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.511858 (E_RNA)
where:
Base-Base interactions energy: -469.171
where: short stacking energy: -200.139
Base-Backbone interact. energy: 0.664
local terms energy: -218.004881
where:
bonds (distance) C4'-P energy: -45.255
bonds (distance) P-C4' energy: -35.558
flat angles C4'-P-C4' energy: -46.270
flat angles P-C4'-P energy: -33.809
tors. eta vs tors. theta energy: -57.114
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: 2, replica: 10
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -668.385947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.136787 (E_RNA)
where:
Base-Base interactions energy: -458.796
where: short stacking energy: -187.906
Base-Backbone interact. energy: -0.664
local terms energy: -209.676129
where:
bonds (distance) C4'-P energy: -41.992
bonds (distance) P-C4' energy: -45.316
flat angles C4'-P-C4' energy: -40.289
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -57.274
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -668.889791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.889791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.746187 (E_RNA)
where:
Base-Base interactions energy: -444.742
where: short stacking energy: -184.802
Base-Backbone interact. energy: -1.998
local terms energy: -223.005811
where:
bonds (distance) C4'-P energy: -39.920
bonds (distance) P-C4' energy: -44.717
flat angles C4'-P-C4' energy: -46.918
flat angles P-C4'-P energy: -35.480
tors. eta vs tors. theta energy: -55.972
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: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -659.820444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.820444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.455496 (E_RNA)
where:
Base-Base interactions energy: -475.007
where: short stacking energy: -185.050
Base-Backbone interact. energy: 0.173
local terms energy: -185.621535
where:
bonds (distance) C4'-P energy: -37.424
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -29.452
tors. eta vs tors. theta energy: -52.139
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: 3
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -642.894634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.325400 (E_RNA)
where:
Base-Base interactions energy: -432.418
where: short stacking energy: -182.834
Base-Backbone interact. energy: 1.669
local terms energy: -212.577002
where:
bonds (distance) C4'-P energy: -34.558
bonds (distance) P-C4' energy: -41.710
flat angles C4'-P-C4' energy: -49.122
flat angles P-C4'-P energy: -33.008
tors. eta vs tors. theta energy: -54.178
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: 8
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -608.679009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.679009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.627434 (E_RNA)
where:
Base-Base interactions energy: -414.747
where: short stacking energy: -180.776
Base-Backbone interact. energy: -0.808
local terms energy: -194.071481
where:
bonds (distance) C4'-P energy: -34.019
bonds (distance) P-C4' energy: -40.524
flat angles C4'-P-C4' energy: -41.518
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -55.294
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -593.078633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.172081 (E_RNA)
where:
Base-Base interactions energy: -413.185
where: short stacking energy: -168.387
Base-Backbone interact. energy: -0.532
local terms energy: -180.454804
where:
bonds (distance) C4'-P energy: -32.111
bonds (distance) P-C4' energy: -32.448
flat angles C4'-P-C4' energy: -39.228
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -53.137
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -581.615443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.615443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.105727 (E_RNA)
where:
Base-Base interactions energy: -408.525
where: short stacking energy: -169.517
Base-Backbone interact. energy: -0.071
local terms energy: -174.510187
where:
bonds (distance) C4'-P energy: -38.608
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -36.429
flat angles P-C4'-P energy: -28.468
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -545.622266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.622266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.548996 (E_RNA)
where:
Base-Base interactions energy: -397.406
where: short stacking energy: -154.548
Base-Backbone interact. energy: -0.122
local terms energy: -149.021628
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -43.892
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -475.078916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.078916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.006974 (E_RNA)
where:
Base-Base interactions energy: -334.034
where: short stacking energy: -134.317
Base-Backbone interact. energy: -0.421
local terms energy: -154.552312
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -34.519
flat angles C4'-P-C4' energy: -35.528
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -29.460
Dist. restrs. and SS energy: 13.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -689.739996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.739996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.400759 (E_RNA)
where:
Base-Base interactions energy: -477.310
where: short stacking energy: -211.303
Base-Backbone interact. energy: -0.150
local terms energy: -212.940776
where:
bonds (distance) C4'-P energy: -38.991
bonds (distance) P-C4' energy: -47.635
flat angles C4'-P-C4' energy: -45.313
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -59.971
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -699.883472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.883472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.755043 (E_RNA)
where:
Base-Base interactions energy: -487.715
where: short stacking energy: -193.937
Base-Backbone interact. energy: -1.011
local terms energy: -212.028623
where:
bonds (distance) C4'-P energy: -45.597
bonds (distance) P-C4' energy: -38.443
flat angles C4'-P-C4' energy: -46.618
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -53.698
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: 3, replica: 10
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -650.943965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.943965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.073072 (E_RNA)
where:
Base-Base interactions energy: -460.675
where: short stacking energy: -175.633
Base-Backbone interact. energy: 0.932
local terms energy: -192.329749
where:
bonds (distance) C4'-P energy: -36.804
bonds (distance) P-C4' energy: -36.366
flat angles C4'-P-C4' energy: -38.196
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -53.530
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -676.736414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.736414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.986747 (E_RNA)
where:
Base-Base interactions energy: -486.533
where: short stacking energy: -177.958
Base-Backbone interact. energy: -0.849
local terms energy: -189.604086
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -34.702
flat angles C4'-P-C4' energy: -42.884
flat angles P-C4'-P energy: -31.809
tors. eta vs tors. theta energy: -55.796
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: 3
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -621.566077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.566077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.687341 (E_RNA)
where:
Base-Base interactions energy: -427.029
where: short stacking energy: -170.387
Base-Backbone interact. energy: -0.303
local terms energy: -195.355339
where:
bonds (distance) C4'-P energy: -33.045
bonds (distance) P-C4' energy: -39.759
flat angles C4'-P-C4' energy: -43.366
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -53.552
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: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -628.080358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.080358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.416806 (E_RNA)
where:
Base-Base interactions energy: -443.719
where: short stacking energy: -169.705
Base-Backbone interact. energy: 0.097
local terms energy: -184.795009
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -40.809
flat angles C4'-P-C4' energy: -37.594
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -52.169
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: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -585.088125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.088125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.526534 (E_RNA)
where:
Base-Base interactions energy: -399.700
where: short stacking energy: -159.825
Base-Backbone interact. energy: 0.719
local terms energy: -186.545976
where:
bonds (distance) C4'-P energy: -36.771
bonds (distance) P-C4' energy: -38.206
flat angles C4'-P-C4' energy: -39.470
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -46.269
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: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -610.089069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.089069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.663117 (E_RNA)
where:
Base-Base interactions energy: -428.867
where: short stacking energy: -176.263
Base-Backbone interact. energy: 0.651
local terms energy: -182.447151
where:
bonds (distance) C4'-P energy: -39.628
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -37.021
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -53.171
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -553.387847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.387847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.915099 (E_RNA)
where:
Base-Base interactions energy: -384.524
where: short stacking energy: -151.315
Base-Backbone interact. energy: 0.048
local terms energy: -169.439193
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -37.715
flat angles P-C4'-P energy: -28.266
tors. eta vs tors. theta energy: -44.739
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: 6
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -482.700857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.700857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.130986 (E_RNA)
where:
Base-Base interactions energy: -339.714
where: short stacking energy: -126.762
Base-Backbone interact. energy: -3.154
local terms energy: -145.263667
where:
bonds (distance) C4'-P energy: -33.915
bonds (distance) P-C4' energy: -23.619
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -30.952
Dist. restrs. and SS energy: 5.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -696.269103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.269103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.404319 (E_RNA)
where:
Base-Base interactions energy: -496.579
where: short stacking energy: -179.992
Base-Backbone interact. energy: -1.390
local terms energy: -198.436060
where:
bonds (distance) C4'-P energy: -36.385
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -44.935
flat angles P-C4'-P energy: -31.494
tors. eta vs tors. theta energy: -50.120
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -692.243212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.243212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.781578 (E_RNA)
where:
Base-Base interactions energy: -488.679
where: short stacking energy: -201.487
Base-Backbone interact. energy: 1.540
local terms energy: -205.642299
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -43.695
flat angles C4'-P-C4' energy: -44.452
flat angles P-C4'-P energy: -29.360
tors. eta vs tors. theta energy: -57.821
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -679.203609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.623644 (E_RNA)
where:
Base-Base interactions energy: -476.540
where: short stacking energy: -187.285
Base-Backbone interact. energy: -0.435
local terms energy: -202.647943
where:
bonds (distance) C4'-P energy: -42.701
bonds (distance) P-C4' energy: -42.264
flat angles C4'-P-C4' energy: -40.388
flat angles P-C4'-P energy: -29.504
tors. eta vs tors. theta energy: -47.791
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: 10
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -659.367201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.367201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.053718 (E_RNA)
where:
Base-Base interactions energy: -447.831
where: short stacking energy: -185.961
Base-Backbone interact. energy: 1.335
local terms energy: -213.557422
where:
bonds (distance) C4'-P energy: -41.213
bonds (distance) P-C4' energy: -45.398
flat angles C4'-P-C4' energy: -46.172
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -56.707
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -648.346134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.346134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.073704 (E_RNA)
where:
Base-Base interactions energy: -462.655
where: short stacking energy: -181.790
Base-Backbone interact. energy: -1.047
local terms energy: -185.372313
where:
bonds (distance) C4'-P energy: -35.710
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -41.835
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -50.232
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: 8
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -619.141889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.141889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.837381 (E_RNA)
where:
Base-Base interactions energy: -420.830
where: short stacking energy: -163.776
Base-Backbone interact. energy: -0.029
local terms energy: -198.978670
where:
bonds (distance) C4'-P energy: -45.602
bonds (distance) P-C4' energy: -41.557
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -54.596
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: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -593.190029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.190029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.682749 (E_RNA)
where:
Base-Base interactions energy: -409.291
where: short stacking energy: -162.828
Base-Backbone interact. energy: -0.712
local terms energy: -183.678860
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -52.166
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -600.684547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.684547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.456761 (E_RNA)
where:
Base-Base interactions energy: -421.314
where: short stacking energy: -171.475
Base-Backbone interact. energy: -0.457
local terms energy: -179.685621
where:
bonds (distance) C4'-P energy: -34.668
bonds (distance) P-C4' energy: -37.376
flat angles C4'-P-C4' energy: -39.792
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -50.210
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: 7
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -558.383852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.383852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.356884 (E_RNA)
where:
Base-Base interactions energy: -390.106
where: short stacking energy: -148.459
Base-Backbone interact. energy: -0.057
local terms energy: -169.193504
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -37.933
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -41.417
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: 10, replica: 6
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -475.282610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.282610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.573558 (E_RNA)
where:
Base-Base interactions energy: -327.702
where: short stacking energy: -134.383
Base-Backbone interact. energy: -1.634
local terms energy: -151.238211
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -34.092
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -36.820
Dist. restrs. and SS energy: 5.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -721.731593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.731593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.199434 (E_RNA)
where:
Base-Base interactions energy: -503.961
where: short stacking energy: -196.935
Base-Backbone interact. energy: -1.467
local terms energy: -216.770939
where:
bonds (distance) C4'-P energy: -44.340
bonds (distance) P-C4' energy: -40.181
flat angles C4'-P-C4' energy: -45.610
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -57.201
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: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -688.767452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.767452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.880320 (E_RNA)
where:
Base-Base interactions energy: -479.715
where: short stacking energy: -189.868
Base-Backbone interact. energy: -0.375
local terms energy: -208.790898
where:
bonds (distance) C4'-P energy: -41.064
bonds (distance) P-C4' energy: -45.162
flat angles C4'-P-C4' energy: -41.432
flat angles P-C4'-P energy: -26.607
tors. eta vs tors. theta energy: -54.526
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -671.029189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.029189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.668045 (E_RNA)
where:
Base-Base interactions energy: -477.990
where: short stacking energy: -195.998
Base-Backbone interact. energy: -0.799
local terms energy: -192.878779
where:
bonds (distance) C4'-P energy: -36.109
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -43.830
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -61.610
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: 10
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -639.229534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.192575 (E_RNA)
where:
Base-Base interactions energy: -431.247
where: short stacking energy: -189.359
Base-Backbone interact. energy: -0.887
local terms energy: -208.058511
where:
bonds (distance) C4'-P energy: -36.134
bonds (distance) P-C4' energy: -43.591
flat angles C4'-P-C4' energy: -45.798
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -56.345
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -634.561364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.561364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.805362 (E_RNA)
where:
Base-Base interactions energy: -447.803
where: short stacking energy: -184.560
Base-Backbone interact. energy: -0.350
local terms energy: -187.652116
where:
bonds (distance) C4'-P energy: -34.715
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -43.955
flat angles P-C4'-P energy: -27.951
tors. eta vs tors. theta energy: -50.466
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -635.409852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.409852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.232668 (E_RNA)
where:
Base-Base interactions energy: -444.548
where: short stacking energy: -184.122
Base-Backbone interact. energy: -1.395
local terms energy: -190.289558
where:
bonds (distance) C4'-P energy: -34.351
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -39.905
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -60.787
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -602.848369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.848369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.650354 (E_RNA)
where:
Base-Base interactions energy: -410.026
where: short stacking energy: -167.965
Base-Backbone interact. energy: -0.329
local terms energy: -194.295669
where:
bonds (distance) C4'-P energy: -38.399
bonds (distance) P-C4' energy: -38.743
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -55.999
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -603.570040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.570040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.567335 (E_RNA)
where:
Base-Base interactions energy: -425.309
where: short stacking energy: -178.242
Base-Backbone interact. energy: 1.820
local terms energy: -181.078204
where:
bonds (distance) C4'-P energy: -33.077
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -42.203
flat angles P-C4'-P energy: -16.311
tors. eta vs tors. theta energy: -58.312
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: 9, replica: 7
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -583.970218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.970218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.805596 (E_RNA)
where:
Base-Base interactions energy: -412.055
where: short stacking energy: -164.870
Base-Backbone interact. energy: -1.633
local terms energy: -172.117119
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -38.949
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -544.880905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.880905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.986459 (E_RNA)
where:
Base-Base interactions energy: -396.870
where: short stacking energy: -146.251
Base-Backbone interact. energy: -0.009
local terms energy: -149.107857
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -47.511
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: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -700.282744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.282744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.648632 (E_RNA)
where:
Base-Base interactions energy: -488.751
where: short stacking energy: -196.206
Base-Backbone interact. energy: -0.889
local terms energy: -211.008329
where:
bonds (distance) C4'-P energy: -43.358
bonds (distance) P-C4' energy: -38.643
flat angles C4'-P-C4' energy: -42.068
flat angles P-C4'-P energy: -30.218
tors. eta vs tors. theta energy: -56.721
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: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -688.808320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.808320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.435521 (E_RNA)
where:
Base-Base interactions energy: -474.856
where: short stacking energy: -200.553
Base-Backbone interact. energy: 2.988
local terms energy: -217.568193
where:
bonds (distance) C4'-P energy: -40.881
bonds (distance) P-C4' energy: -43.359
flat angles C4'-P-C4' energy: -41.738
flat angles P-C4'-P energy: -32.283
tors. eta vs tors. theta energy: -59.308
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: 9
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -682.688430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.378256 (E_RNA)
where:
Base-Base interactions energy: -477.387
where: short stacking energy: -202.030
Base-Backbone interact. energy: -0.722
local terms energy: -205.269181
where:
bonds (distance) C4'-P energy: -31.972
bonds (distance) P-C4' energy: -41.790
flat angles C4'-P-C4' energy: -45.152
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -60.413
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: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -644.090203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.090203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.813513 (E_RNA)
where:
Base-Base interactions energy: -451.562
where: short stacking energy: -191.328
Base-Backbone interact. energy: -1.521
local terms energy: -191.730754
where:
bonds (distance) C4'-P energy: -34.933
bonds (distance) P-C4' energy: -36.008
flat angles C4'-P-C4' energy: -41.217
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -55.332
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -646.252091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.760206 (E_RNA)
where:
Base-Base interactions energy: -444.160
where: short stacking energy: -180.671
Base-Backbone interact. energy: -0.519
local terms energy: -202.081680
where:
bonds (distance) C4'-P energy: -36.706
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -41.345
flat angles P-C4'-P energy: -31.822
tors. eta vs tors. theta energy: -57.900
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: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -644.557753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.557753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.386427 (E_RNA)
where:
Base-Base interactions energy: -458.994
where: short stacking energy: -188.369
Base-Backbone interact. energy: -0.204
local terms energy: -186.188729
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -42.196
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -55.549
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -633.687091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.687091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.470066 (E_RNA)
where:
Base-Base interactions energy: -441.653
where: short stacking energy: -182.082
Base-Backbone interact. energy: 2.776
local terms energy: -195.593364
where:
bonds (distance) C4'-P energy: -36.330
bonds (distance) P-C4' energy: -37.324
flat angles C4'-P-C4' energy: -42.595
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -55.926
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -608.306971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.306971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.307690 (E_RNA)
where:
Base-Base interactions energy: -432.271
where: short stacking energy: -172.877
Base-Backbone interact. energy: -1.787
local terms energy: -175.249741
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -40.179
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -46.515
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: 6
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -565.016614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.016614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.436821 (E_RNA)
where:
Base-Base interactions energy: -389.867
where: short stacking energy: -160.339
Base-Backbone interact. energy: -0.644
local terms energy: -175.926092
where:
bonds (distance) C4'-P energy: -38.032
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -51.920
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -549.947884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.947884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.218065 (E_RNA)
where:
Base-Base interactions energy: -395.981
where: short stacking energy: -156.634
Base-Backbone interact. energy: 0.477
local terms energy: -155.714360
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -35.100
flat angles C4'-P-C4' energy: -35.939
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -42.020
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: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -704.204609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.204609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.007259 (E_RNA)
where:
Base-Base interactions energy: -484.530
where: short stacking energy: -190.678
Base-Backbone interact. energy: 0.287
local terms energy: -220.763747
where:
bonds (distance) C4'-P energy: -42.564
bonds (distance) P-C4' energy: -41.115
flat angles C4'-P-C4' energy: -44.659
flat angles P-C4'-P energy: -33.979
tors. eta vs tors. theta energy: -58.447
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: 2, replica: 1
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -697.843461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.843461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.187172 (E_RNA)
where:
Base-Base interactions energy: -480.043
where: short stacking energy: -198.349
Base-Backbone interact. energy: -0.625
local terms energy: -217.519368
where:
bonds (distance) C4'-P energy: -41.777
bonds (distance) P-C4' energy: -40.652
flat angles C4'-P-C4' energy: -39.231
flat angles P-C4'-P energy: -34.303
tors. eta vs tors. theta energy: -61.556
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: 23
Temperature: 1.000000
Total energy: -670.247959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.526999 (E_RNA)
where:
Base-Base interactions energy: -461.164
where: short stacking energy: -186.119
Base-Backbone interact. energy: -0.767
local terms energy: -208.596505
where:
bonds (distance) C4'-P energy: -40.597
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -42.765
flat angles P-C4'-P energy: -28.869
tors. eta vs tors. theta energy: -61.384
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: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -655.345486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.345486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.081102 (E_RNA)
where:
Base-Base interactions energy: -449.617
where: short stacking energy: -197.569
Base-Backbone interact. energy: -1.076
local terms energy: -205.388158
where:
bonds (distance) C4'-P energy: -30.472
bonds (distance) P-C4' energy: -43.981
flat angles C4'-P-C4' energy: -36.739
flat angles P-C4'-P energy: -32.252
tors. eta vs tors. theta energy: -61.944
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -634.347133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.347133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.014028 (E_RNA)
where:
Base-Base interactions energy: -449.805
where: short stacking energy: -180.489
Base-Backbone interact. energy: -1.398
local terms energy: -183.810813
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -33.166
flat angles C4'-P-C4' energy: -41.965
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -54.789
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: 4
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -626.611439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.611439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.710310 (E_RNA)
where:
Base-Base interactions energy: -419.766
where: short stacking energy: -164.229
Base-Backbone interact. energy: -0.256
local terms energy: -207.688331
where:
bonds (distance) C4'-P energy: -37.026
bonds (distance) P-C4' energy: -45.237
flat angles C4'-P-C4' energy: -37.610
flat angles P-C4'-P energy: -34.696
tors. eta vs tors. theta energy: -53.119
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -608.558493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.558493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.822738 (E_RNA)
where:
Base-Base interactions energy: -429.553
where: short stacking energy: -166.117
Base-Backbone interact. energy: -0.524
local terms energy: -179.745483
where:
bonds (distance) C4'-P energy: -34.464
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -38.950
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -55.405
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -615.237469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.237469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.761971 (E_RNA)
where:
Base-Base interactions energy: -434.257
where: short stacking energy: -174.130
Base-Backbone interact. energy: -0.764
local terms energy: -180.741460
where:
bonds (distance) C4'-P energy: -31.440
bonds (distance) P-C4' energy: -35.123
flat angles C4'-P-C4' energy: -38.147
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -54.646
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: 6
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -576.744978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.744978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.053923 (E_RNA)
where:
Base-Base interactions energy: -399.752
where: short stacking energy: -170.239
Base-Backbone interact. energy: -1.716
local terms energy: -176.585162
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -38.656
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -48.650
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: 10, replica: 7
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -556.498767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.498767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.289778 (E_RNA)
where:
Base-Base interactions energy: -380.175
where: short stacking energy: -145.454
Base-Backbone interact. energy: -3.174
local terms energy: -173.940943
where:
bonds (distance) C4'-P energy: -35.977
bonds (distance) P-C4' energy: -38.354
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -39.091
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: 1, replica: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -699.231813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.809313 (E_RNA)
where:
Base-Base interactions energy: -479.342
where: short stacking energy: -186.178
Base-Backbone interact. energy: -0.909
local terms energy: -219.558327
where:
bonds (distance) C4'-P energy: -41.943
bonds (distance) P-C4' energy: -37.935
flat angles C4'-P-C4' energy: -43.985
flat angles P-C4'-P energy: -35.836
tors. eta vs tors. theta energy: -59.859
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: 2
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -688.213558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.213558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.787929 (E_RNA)
where:
Base-Base interactions energy: -484.195
where: short stacking energy: -192.166
Base-Backbone interact. energy: -1.452
local terms energy: -203.140675
where:
bonds (distance) C4'-P energy: -38.747
bonds (distance) P-C4' energy: -37.134
flat angles C4'-P-C4' energy: -42.311
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -60.482
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -675.795001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.795001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.139811 (E_RNA)
where:
Base-Base interactions energy: -460.607
where: short stacking energy: -187.567
Base-Backbone interact. energy: -0.656
local terms energy: -214.876476
where:
bonds (distance) C4'-P energy: -35.947
bonds (distance) P-C4' energy: -37.677
flat angles C4'-P-C4' energy: -48.855
flat angles P-C4'-P energy: -29.943
tors. eta vs tors. theta energy: -62.454
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -670.454502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.454502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.841542 (E_RNA)
where:
Base-Base interactions energy: -453.188
where: short stacking energy: -183.184
Base-Backbone interact. energy: -0.420
local terms energy: -217.233028
where:
bonds (distance) C4'-P energy: -40.960
bonds (distance) P-C4' energy: -39.541
flat angles C4'-P-C4' energy: -41.912
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -62.618
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -638.551946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.551946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.729746 (E_RNA)
where:
Base-Base interactions energy: -443.417
where: short stacking energy: -181.083
Base-Backbone interact. energy: -0.880
local terms energy: -195.433288
where:
bonds (distance) C4'-P energy: -37.049
bonds (distance) P-C4' energy: -36.879
flat angles C4'-P-C4' energy: -42.065
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -54.793
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -639.498568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.498568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.036876 (E_RNA)
where:
Base-Base interactions energy: -447.052
where: short stacking energy: -189.734
Base-Backbone interact. energy: 0.721
local terms energy: -193.706627
where:
bonds (distance) C4'-P energy: -34.362
bonds (distance) P-C4' energy: -36.210
flat angles C4'-P-C4' energy: -42.363
flat angles P-C4'-P energy: -22.574
tors. eta vs tors. theta energy: -58.198
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -630.358835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.358835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.965389 (E_RNA)
where:
Base-Base interactions energy: -429.397
where: short stacking energy: -175.940
Base-Backbone interact. energy: -0.993
local terms energy: -200.575888
where:
bonds (distance) C4'-P energy: -40.940
bonds (distance) P-C4' energy: -39.907
flat angles C4'-P-C4' energy: -41.145
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -55.039
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: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -602.611907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.611907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.404378 (E_RNA)
where:
Base-Base interactions energy: -408.333
where: short stacking energy: -173.060
Base-Backbone interact. energy: -0.095
local terms energy: -194.976078
where:
bonds (distance) C4'-P energy: -37.230
bonds (distance) P-C4' energy: -39.494
flat angles C4'-P-C4' energy: -41.163
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -577.246863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.246863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.015425 (E_RNA)
where:
Base-Base interactions energy: -417.950
where: short stacking energy: -155.457
Base-Backbone interact. energy: -0.527
local terms energy: -159.538561
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -40.688
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -48.252
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: 10, replica: 6
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -560.098245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.098245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.580785 (E_RNA)
where:
Base-Base interactions energy: -384.869
where: short stacking energy: -142.314
Base-Backbone interact. energy: -0.117
local terms energy: -175.595425
where:
bonds (distance) C4'-P energy: -35.551
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -38.127
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -46.155
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: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -682.876506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.876506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.818805 (E_RNA)
where:
Base-Base interactions energy: -474.132
where: short stacking energy: -194.960
Base-Backbone interact. energy: -0.129
local terms energy: -209.557470
where:
bonds (distance) C4'-P energy: -35.211
bonds (distance) P-C4' energy: -42.711
flat angles C4'-P-C4' energy: -46.699
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -58.323
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: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -710.961796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.961796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.873123 (E_RNA)
where:
Base-Base interactions energy: -484.592
where: short stacking energy: -204.177
Base-Backbone interact. energy: -0.514
local terms energy: -226.767165
where:
bonds (distance) C4'-P energy: -43.163
bonds (distance) P-C4' energy: -44.280
flat angles C4'-P-C4' energy: -48.495
flat angles P-C4'-P energy: -27.601
tors. eta vs tors. theta energy: -63.227
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: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -671.352226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.352226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.899568 (E_RNA)
where:
Base-Base interactions energy: -456.791
where: short stacking energy: -179.831
Base-Backbone interact. energy: 0.163
local terms energy: -215.271860
where:
bonds (distance) C4'-P energy: -43.615
bonds (distance) P-C4' energy: -36.383
flat angles C4'-P-C4' energy: -45.697
flat angles P-C4'-P energy: -31.829
tors. eta vs tors. theta energy: -57.748
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: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -668.750008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.750008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.179036 (E_RNA)
where:
Base-Base interactions energy: -468.202
where: short stacking energy: -184.612
Base-Backbone interact. energy: -0.493
local terms energy: -201.484265
where:
bonds (distance) C4'-P energy: -33.657
bonds (distance) P-C4' energy: -36.910
flat angles C4'-P-C4' energy: -50.674
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -57.787
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -644.961542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.961542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.902903 (E_RNA)
where:
Base-Base interactions energy: -450.657
where: short stacking energy: -174.347
Base-Backbone interact. energy: -2.079
local terms energy: -193.167032
where:
bonds (distance) C4'-P energy: -41.530
bonds (distance) P-C4' energy: -36.896
flat angles C4'-P-C4' energy: -44.489
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -47.281
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: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -632.931158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.931158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.327934 (E_RNA)
where:
Base-Base interactions energy: -425.509
where: short stacking energy: -166.631
Base-Backbone interact. energy: -1.326
local terms energy: -206.492791
where:
bonds (distance) C4'-P energy: -40.592
bonds (distance) P-C4' energy: -37.048
flat angles C4'-P-C4' energy: -44.631
flat angles P-C4'-P energy: -30.639
tors. eta vs tors. theta energy: -53.584
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: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -620.642788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.642788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.008800 (E_RNA)
where:
Base-Base interactions energy: -438.959
where: short stacking energy: -184.299
Base-Backbone interact. energy: -0.171
local terms energy: -182.879559
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -42.300
flat angles P-C4'-P energy: -26.568
tors. eta vs tors. theta energy: -50.242
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: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -613.407302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.407302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.024761 (E_RNA)
where:
Base-Base interactions energy: -432.447
where: short stacking energy: -171.045
Base-Backbone interact. energy: 0.050
local terms energy: -181.627717
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -24.364
tors. eta vs tors. theta energy: -52.400
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: 7
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -546.988847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.988847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.736676 (E_RNA)
where:
Base-Base interactions energy: -388.556
where: short stacking energy: -143.789
Base-Backbone interact. energy: -0.457
local terms energy: -158.722988
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -37.764
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -34.209
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -572.292640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.292640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.139394 (E_RNA)
where:
Base-Base interactions energy: -389.286
where: short stacking energy: -159.479
Base-Backbone interact. energy: 0.542
local terms energy: -184.394916
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -39.669
flat angles C4'-P-C4' energy: -40.176
flat angles P-C4'-P energy: -26.346
tors. eta vs tors. theta energy: -52.738
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: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -697.365379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.114528 (E_RNA)
where:
Base-Base interactions energy: -472.416
where: short stacking energy: -208.160
Base-Backbone interact. energy: -1.017
local terms energy: -224.682267
where:
bonds (distance) C4'-P energy: -42.231
bonds (distance) P-C4' energy: -43.231
flat angles C4'-P-C4' energy: -48.912
flat angles P-C4'-P energy: -30.420
tors. eta vs tors. theta energy: -59.889
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -681.844981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.353990 (E_RNA)
where:
Base-Base interactions energy: -485.257
where: short stacking energy: -206.004
Base-Backbone interact. energy: -0.992
local terms energy: -196.104898
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -36.779
flat angles C4'-P-C4' energy: -40.598
flat angles P-C4'-P energy: -33.160
tors. eta vs tors. theta energy: -56.751
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: 9
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -682.209813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.209813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.950757 (E_RNA)
where:
Base-Base interactions energy: -470.656
where: short stacking energy: -183.147
Base-Backbone interact. energy: 2.162
local terms energy: -214.456993
where:
bonds (distance) C4'-P energy: -39.647
bonds (distance) P-C4' energy: -43.948
flat angles C4'-P-C4' energy: -43.022
flat angles P-C4'-P energy: -28.556
tors. eta vs tors. theta energy: -59.283
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: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -661.846351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.846351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.954660 (E_RNA)
where:
Base-Base interactions energy: -455.855
where: short stacking energy: -189.829
Base-Backbone interact. energy: -0.882
local terms energy: -205.217376
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -45.183
flat angles C4'-P-C4' energy: -47.808
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -57.372
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: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -643.491411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.491411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.960292 (E_RNA)
where:
Base-Base interactions energy: -451.126
where: short stacking energy: -187.900
Base-Backbone interact. energy: -0.428
local terms energy: -193.405680
where:
bonds (distance) C4'-P energy: -34.133
bonds (distance) P-C4' energy: -39.016
flat angles C4'-P-C4' energy: -39.814
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -53.155
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -615.938444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.938444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.205695 (E_RNA)
where:
Base-Base interactions energy: -437.334
where: short stacking energy: -176.584
Base-Backbone interact. energy: -0.760
local terms energy: -178.111920
where:
bonds (distance) C4'-P energy: -35.277
bonds (distance) P-C4' energy: -34.713
flat angles C4'-P-C4' energy: -34.999
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -54.438
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: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -601.212193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.212193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.845808 (E_RNA)
where:
Base-Base interactions energy: -414.737
where: short stacking energy: -163.877
Base-Backbone interact. energy: -1.055
local terms energy: -186.054269
where:
bonds (distance) C4'-P energy: -35.888
bonds (distance) P-C4' energy: -36.848
flat angles C4'-P-C4' energy: -39.554
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -611.559107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.559107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.387846 (E_RNA)
where:
Base-Base interactions energy: -438.868
where: short stacking energy: -180.167
Base-Backbone interact. energy: -0.145
local terms energy: -173.374334
where:
bonds (distance) C4'-P energy: -32.000
bonds (distance) P-C4' energy: -35.541
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -48.965
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: 6
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -571.355151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.355151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.872383 (E_RNA)
where:
Base-Base interactions energy: -404.823
where: short stacking energy: -158.618
Base-Backbone interact. energy: -1.009
local terms energy: -166.040628
where:
bonds (distance) C4'-P energy: -12.366
bonds (distance) P-C4' energy: -42.389
flat angles C4'-P-C4' energy: -41.289
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -543.741676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.741676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.705418 (E_RNA)
where:
Base-Base interactions energy: -379.620
where: short stacking energy: -153.932
Base-Backbone interact. energy: 1.819
local terms energy: -167.903587
where:
bonds (distance) C4'-P energy: -34.479
bonds (distance) P-C4' energy: -38.956
flat angles C4'-P-C4' energy: -36.741
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -35.644
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -697.737019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.737019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.980430 (E_RNA)
where:
Base-Base interactions energy: -476.852
where: short stacking energy: -201.791
Base-Backbone interact. energy: -0.386
local terms energy: -220.742069
where:
bonds (distance) C4'-P energy: -38.656
bonds (distance) P-C4' energy: -43.634
flat angles C4'-P-C4' energy: -46.577
flat angles P-C4'-P energy: -29.502
tors. eta vs tors. theta energy: -62.373
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: 2, replica: 9
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -693.646661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.646661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.278152 (E_RNA)
where:
Base-Base interactions energy: -477.369
where: short stacking energy: -192.232
Base-Backbone interact. energy: -0.911
local terms energy: -215.997342
where:
bonds (distance) C4'-P energy: -42.276
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -48.412
flat angles P-C4'-P energy: -28.163
tors. eta vs tors. theta energy: -59.287
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: 3, replica: 2
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -675.804801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.804801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.945111 (E_RNA)
where:
Base-Base interactions energy: -460.107
where: short stacking energy: -187.628
Base-Backbone interact. energy: -0.102
local terms energy: -215.736051
where:
bonds (distance) C4'-P energy: -40.023
bonds (distance) P-C4' energy: -42.909
flat angles C4'-P-C4' energy: -43.635
flat angles P-C4'-P energy: -31.929
tors. eta vs tors. theta energy: -57.241
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: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -652.539765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.539765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.976720 (E_RNA)
where:
Base-Base interactions energy: -449.831
where: short stacking energy: -181.702
Base-Backbone interact. energy: -0.161
local terms energy: -202.984303
where:
bonds (distance) C4'-P energy: -40.181
bonds (distance) P-C4' energy: -41.331
flat angles C4'-P-C4' energy: -40.293
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -55.876
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: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -634.198840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.198840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.953042 (E_RNA)
where:
Base-Base interactions energy: -456.162
where: short stacking energy: -184.894
Base-Backbone interact. energy: -2.243
local terms energy: -176.548099
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -38.326
flat angles P-C4'-P energy: -34.229
tors. eta vs tors. theta energy: -48.211
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -625.894704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.894704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.332939 (E_RNA)
where:
Base-Base interactions energy: -434.885
where: short stacking energy: -173.045
Base-Backbone interact. energy: -0.059
local terms energy: -192.388861
where:
bonds (distance) C4'-P energy: -36.454
bonds (distance) P-C4' energy: -38.372
flat angles C4'-P-C4' energy: -41.001
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -52.928
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: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -616.233229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.939697 (E_RNA)
where:
Base-Base interactions energy: -432.340
where: short stacking energy: -177.111
Base-Backbone interact. energy: 0.091
local terms energy: -184.690460
where:
bonds (distance) C4'-P energy: -33.083
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -38.111
flat angles P-C4'-P energy: -33.378
tors. eta vs tors. theta energy: -55.643
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -610.208890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.208890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.514008 (E_RNA)
where:
Base-Base interactions energy: -417.180
where: short stacking energy: -170.258
Base-Backbone interact. energy: -0.238
local terms energy: -194.095342
where:
bonds (distance) C4'-P energy: -41.110
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -41.530
flat angles P-C4'-P energy: -26.470
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -586.705983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.705983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.040427 (E_RNA)
where:
Base-Base interactions energy: -410.379
where: short stacking energy: -160.544
Base-Backbone interact. energy: 0.258
local terms energy: -176.919294
where:
bonds (distance) C4'-P energy: -34.804
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -36.312
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -48.553
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: 7
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -542.303104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.303104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.639505 (E_RNA)
where:
Base-Base interactions energy: -374.847
where: short stacking energy: -150.749
Base-Backbone interact. energy: 0.259
local terms energy: -169.051199
where:
bonds (distance) C4'-P energy: -33.844
bonds (distance) P-C4' energy: -37.614
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -39.145
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: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -693.453943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.453943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.667318 (E_RNA)
where:
Base-Base interactions energy: -474.300
where: short stacking energy: -194.555
Base-Backbone interact. energy: -0.347
local terms energy: -219.020210
where:
bonds (distance) C4'-P energy: -42.203
bonds (distance) P-C4' energy: -34.503
flat angles C4'-P-C4' energy: -42.750
flat angles P-C4'-P energy: -35.076
tors. eta vs tors. theta energy: -64.488
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: 2, replica: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -683.731476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.731476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.156969 (E_RNA)
where:
Base-Base interactions energy: -469.077
where: short stacking energy: -188.659
Base-Backbone interact. energy: -0.540
local terms energy: -214.539699
where:
bonds (distance) C4'-P energy: -38.749
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -44.953
flat angles P-C4'-P energy: -32.579
tors. eta vs tors. theta energy: -59.583
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: 3
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -670.752237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.752237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.991971 (E_RNA)
where:
Base-Base interactions energy: -466.322
where: short stacking energy: -190.703
Base-Backbone interact. energy: -0.365
local terms energy: -204.304159
where:
bonds (distance) C4'-P energy: -41.058
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -44.487
flat angles P-C4'-P energy: -27.859
tors. eta vs tors. theta energy: -58.045
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: 2
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -663.688428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.688428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.926797 (E_RNA)
where:
Base-Base interactions energy: -464.823
where: short stacking energy: -190.456
Base-Backbone interact. energy: -0.472
local terms energy: -198.632061
where:
bonds (distance) C4'-P energy: -33.455
bonds (distance) P-C4' energy: -35.278
flat angles C4'-P-C4' energy: -45.350
flat angles P-C4'-P energy: -32.762
tors. eta vs tors. theta energy: -51.787
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: 8
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -641.092637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.092637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.513876 (E_RNA)
where:
Base-Base interactions energy: -452.511
where: short stacking energy: -179.955
Base-Backbone interact. energy: -0.235
local terms energy: -188.767818
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -40.462
flat angles C4'-P-C4' energy: -37.844
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -52.637
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -630.917104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.917104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.439262 (E_RNA)
where:
Base-Base interactions energy: -445.450
where: short stacking energy: -179.284
Base-Backbone interact. energy: 0.084
local terms energy: -186.073905
where:
bonds (distance) C4'-P energy: -41.108
bonds (distance) P-C4' energy: -36.881
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -45.866
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: 28
Temperature: 1.200000
Total energy: -591.303221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.715050 (E_RNA)
where:
Base-Base interactions energy: -422.428
where: short stacking energy: -159.605
Base-Backbone interact. energy: 1.205
local terms energy: -170.492884
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -32.545
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -48.035
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: 8, replica: 6
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -611.014026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.014026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.517122 (E_RNA)
where:
Base-Base interactions energy: -425.687
where: short stacking energy: -168.144
Base-Backbone interact. energy: -1.719
local terms energy: -184.110937
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -35.063
flat angles C4'-P-C4' energy: -40.525
flat angles P-C4'-P energy: -28.016
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -579.624272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.624272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.802522 (E_RNA)
where:
Base-Base interactions energy: -421.704
where: short stacking energy: -173.702
Base-Backbone interact. energy: -0.874
local terms energy: -157.224528
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -562.835382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.054902 (E_RNA)
where:
Base-Base interactions energy: -396.121
where: short stacking energy: -164.820
Base-Backbone interact. energy: -0.643
local terms energy: -167.290973
where:
bonds (distance) C4'-P energy: -32.896
bonds (distance) P-C4' energy: -36.912
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -713.306275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.306275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.714886 (E_RNA)
where:
Base-Base interactions energy: -485.287
where: short stacking energy: -206.302
Base-Backbone interact. energy: -0.682
local terms energy: -227.745447
where:
bonds (distance) C4'-P energy: -39.202
bonds (distance) P-C4' energy: -44.562
flat angles C4'-P-C4' energy: -45.330
flat angles P-C4'-P energy: -34.019
tors. eta vs tors. theta energy: -64.633
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: 3
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -681.151046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.267035 (E_RNA)
where:
Base-Base interactions energy: -462.553
where: short stacking energy: -196.968
Base-Backbone interact. energy: -0.767
local terms energy: -217.946981
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -38.220
flat angles C4'-P-C4' energy: -47.940
flat angles P-C4'-P energy: -32.460
tors. eta vs tors. theta energy: -59.039
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -681.539995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.539995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.097051 (E_RNA)
where:
Base-Base interactions energy: -482.018
where: short stacking energy: -193.419
Base-Backbone interact. energy: -0.402
local terms energy: -199.677853
where:
bonds (distance) C4'-P energy: -39.931
bonds (distance) P-C4' energy: -34.371
flat angles C4'-P-C4' energy: -43.091
flat angles P-C4'-P energy: -26.461
tors. eta vs tors. theta energy: -55.825
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -648.982953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.982953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.860653 (E_RNA)
where:
Base-Base interactions energy: -451.772
where: short stacking energy: -178.466
Base-Backbone interact. energy: -0.069
local terms energy: -198.020518
where:
bonds (distance) C4'-P energy: -36.261
bonds (distance) P-C4' energy: -35.578
flat angles C4'-P-C4' energy: -41.241
flat angles P-C4'-P energy: -31.337
tors. eta vs tors. theta energy: -53.603
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -656.299998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.299998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.517745 (E_RNA)
where:
Base-Base interactions energy: -457.567
where: short stacking energy: -183.175
Base-Backbone interact. energy: 0.181
local terms energy: -199.131783
where:
bonds (distance) C4'-P energy: -37.113
bonds (distance) P-C4' energy: -38.975
flat angles C4'-P-C4' energy: -44.000
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: -51.945
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -626.773038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.773038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.979746 (E_RNA)
where:
Base-Base interactions energy: -434.176
where: short stacking energy: -170.854
Base-Backbone interact. energy: -0.005
local terms energy: -192.798965
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -41.362
flat angles C4'-P-C4' energy: -47.185
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -53.350
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -589.129386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.129386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.657021 (E_RNA)
where:
Base-Base interactions energy: -424.506
where: short stacking energy: -171.333
Base-Backbone interact. energy: -0.887
local terms energy: -164.264473
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -31.184
tors. eta vs tors. theta energy: -49.686
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: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -603.443511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.443511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.245136 (E_RNA)
where:
Base-Base interactions energy: -431.500
where: short stacking energy: -171.002
Base-Backbone interact. energy: -0.205
local terms energy: -172.540429
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -35.701
flat angles P-C4'-P energy: -29.879
tors. eta vs tors. theta energy: -53.697
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -562.236668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.236668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.261658 (E_RNA)
where:
Base-Base interactions energy: -394.853
where: short stacking energy: -161.082
Base-Backbone interact. energy: 0.825
local terms energy: -169.233781
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -34.470
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -29.469
tors. eta vs tors. theta energy: -44.041
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: 10, replica: 7
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -554.223287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.223287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.039797 (E_RNA)
where:
Base-Base interactions energy: -393.274
where: short stacking energy: -151.161
Base-Backbone interact. energy: -2.114
local terms energy: -159.652167
where:
bonds (distance) C4'-P energy: -39.496
bonds (distance) P-C4' energy: -21.077
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -699.894451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.894451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.499168 (E_RNA)
where:
Base-Base interactions energy: -483.847
where: short stacking energy: -195.659
Base-Backbone interact. energy: -0.626
local terms energy: -216.025698
where:
bonds (distance) C4'-P energy: -38.953
bonds (distance) P-C4' energy: -44.299
flat angles C4'-P-C4' energy: -46.810
flat angles P-C4'-P energy: -29.526
tors. eta vs tors. theta energy: -56.438
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -701.853611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.853611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.268767 (E_RNA)
where:
Base-Base interactions energy: -503.126
where: short stacking energy: -200.884
Base-Backbone interact. energy: -0.243
local terms energy: -198.900018
where:
bonds (distance) C4'-P energy: -43.444
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -47.040
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -53.604
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -668.575848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.575848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.799050 (E_RNA)
where:
Base-Base interactions energy: -471.283
where: short stacking energy: -183.694
Base-Backbone interact. energy: -1.159
local terms energy: -196.356581
where:
bonds (distance) C4'-P energy: -36.979
bonds (distance) P-C4' energy: -37.795
flat angles C4'-P-C4' energy: -37.949
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -57.903
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: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -645.040067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.040067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.606667 (E_RNA)
where:
Base-Base interactions energy: -449.278
where: short stacking energy: -181.752
Base-Backbone interact. energy: 0.730
local terms energy: -197.058073
where:
bonds (distance) C4'-P energy: -38.635
bonds (distance) P-C4' energy: -38.999
flat angles C4'-P-C4' energy: -39.739
flat angles P-C4'-P energy: -30.825
tors. eta vs tors. theta energy: -48.860
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: 2
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -647.386361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.386361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.133452 (E_RNA)
where:
Base-Base interactions energy: -446.045
where: short stacking energy: -188.077
Base-Backbone interact. energy: -0.445
local terms energy: -201.642608
where:
bonds (distance) C4'-P energy: -40.147
bonds (distance) P-C4' energy: -41.925
flat angles C4'-P-C4' energy: -38.681
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -53.794
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: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -639.659535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.659535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.051713 (E_RNA)
where:
Base-Base interactions energy: -441.181
where: short stacking energy: -180.999
Base-Backbone interact. energy: -0.437
local terms energy: -199.434385
where:
bonds (distance) C4'-P energy: -32.661
bonds (distance) P-C4' energy: -40.787
flat angles C4'-P-C4' energy: -44.455
flat angles P-C4'-P energy: -29.155
tors. eta vs tors. theta energy: -52.375
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -623.857860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.857860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.471551 (E_RNA)
where:
Base-Base interactions energy: -428.130
where: short stacking energy: -171.921
Base-Backbone interact. energy: -0.753
local terms energy: -195.589266
where:
bonds (distance) C4'-P energy: -37.488
bonds (distance) P-C4' energy: -36.336
flat angles C4'-P-C4' energy: -40.435
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -54.463
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -609.946392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.946392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.964778 (E_RNA)
where:
Base-Base interactions energy: -421.080
where: short stacking energy: -163.292
Base-Backbone interact. energy: -0.549
local terms energy: -189.336114
where:
bonds (distance) C4'-P energy: -37.991
bonds (distance) P-C4' energy: -38.675
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -36.490
tors. eta vs tors. theta energy: -44.939
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -570.587200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.587200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.469264 (E_RNA)
where:
Base-Base interactions energy: -395.448
where: short stacking energy: -159.209
Base-Backbone interact. energy: -0.334
local terms energy: -175.687280
where:
bonds (distance) C4'-P energy: -32.679
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -48.694
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: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -549.910115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.910115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.327767 (E_RNA)
where:
Base-Base interactions energy: -387.740
where: short stacking energy: -142.946
Base-Backbone interact. energy: -0.575
local terms energy: -163.012370
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -39.183
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -39.238
Dist. restrs. and SS energy: 1.418 (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: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -704.555772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.603896 (E_RNA)
where:
Base-Base interactions energy: -495.666
where: short stacking energy: -201.469
Base-Backbone interact. energy: -0.848
local terms energy: -208.090662
where:
bonds (distance) C4'-P energy: -35.119
bonds (distance) P-C4' energy: -39.765
flat angles C4'-P-C4' energy: -46.679
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -61.137
Dist. restrs. and SS energy: 0.048 (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: 31
Temperature: 0.950000
Total energy: -698.255760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.255760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.881330 (E_RNA)
where:
Base-Base interactions energy: -486.037
where: short stacking energy: -191.278
Base-Backbone interact. energy: -0.710
local terms energy: -212.134223
where:
bonds (distance) C4'-P energy: -42.438
bonds (distance) P-C4' energy: -38.824
flat angles C4'-P-C4' energy: -42.513
flat angles P-C4'-P energy: -29.981
tors. eta vs tors. theta energy: -58.378
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: 3, replica: 3
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -663.124319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.442449 (E_RNA)
where:
Base-Base interactions energy: -464.413
where: short stacking energy: -192.518
Base-Backbone interact. energy: -0.925
local terms energy: -198.104529
where:
bonds (distance) C4'-P energy: -37.861
bonds (distance) P-C4' energy: -38.675
flat angles C4'-P-C4' energy: -43.137
flat angles P-C4'-P energy: -27.252
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -643.915556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.358606 (E_RNA)
where:
Base-Base interactions energy: -451.688
where: short stacking energy: -182.830
Base-Backbone interact. energy: -0.034
local terms energy: -192.636601
where:
bonds (distance) C4'-P energy: -33.429
bonds (distance) P-C4' energy: -43.457
flat angles C4'-P-C4' energy: -46.002
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -51.735
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -672.166768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.166768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.433661 (E_RNA)
where:
Base-Base interactions energy: -469.678
where: short stacking energy: -187.507
Base-Backbone interact. energy: 0.671
local terms energy: -203.426727
where:
bonds (distance) C4'-P energy: -36.642
bonds (distance) P-C4' energy: -38.196
flat angles C4'-P-C4' energy: -49.915
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -55.348
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: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -631.582615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.582615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.394050 (E_RNA)
where:
Base-Base interactions energy: -433.175
where: short stacking energy: -177.504
Base-Backbone interact. energy: -1.370
local terms energy: -197.849473
where:
bonds (distance) C4'-P energy: -37.064
bonds (distance) P-C4' energy: -40.549
flat angles C4'-P-C4' energy: -40.185
flat angles P-C4'-P energy: -27.350
tors. eta vs tors. theta energy: -52.701
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -641.862347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.862347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.569002 (E_RNA)
where:
Base-Base interactions energy: -441.554
where: short stacking energy: -172.433
Base-Backbone interact. energy: -1.353
local terms energy: -199.662124
where:
bonds (distance) C4'-P energy: -38.843
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -34.458
flat angles P-C4'-P energy: -34.226
tors. eta vs tors. theta energy: -59.192
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -592.679698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.679698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.240157 (E_RNA)
where:
Base-Base interactions energy: -419.966
where: short stacking energy: -166.790
Base-Backbone interact. energy: -0.668
local terms energy: -172.606531
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -39.029
flat angles C4'-P-C4' energy: -37.413
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -50.938
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: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -588.593985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.593985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.090771 (E_RNA)
where:
Base-Base interactions energy: -392.172
where: short stacking energy: -164.895
Base-Backbone interact. energy: -1.133
local terms energy: -195.785677
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -43.738
flat angles C4'-P-C4' energy: -41.601
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -53.010
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: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -536.669618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.669618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.778255 (E_RNA)
where:
Base-Base interactions energy: -377.500
where: short stacking energy: -148.426
Base-Backbone interact. energy: 0.183
local terms energy: -164.460776
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -33.951
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -29.578
tors. eta vs tors. theta energy: -42.925
Dist. restrs. and SS energy: 5.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -703.012046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.012046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.216109 (E_RNA)
where:
Base-Base interactions energy: -477.090
where: short stacking energy: -196.430
Base-Backbone interact. energy: -0.176
local terms energy: -225.949852
where:
bonds (distance) C4'-P energy: -43.186
bonds (distance) P-C4' energy: -38.822
flat angles C4'-P-C4' energy: -46.388
flat angles P-C4'-P energy: -36.029
tors. eta vs tors. theta energy: -61.525
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -706.832863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.188612 (E_RNA)
where:
Base-Base interactions energy: -491.901
where: short stacking energy: -194.487
Base-Backbone interact. energy: -2.105
local terms energy: -213.182499
where:
bonds (distance) C4'-P energy: -38.409
bonds (distance) P-C4' energy: -34.927
flat angles C4'-P-C4' energy: -47.949
flat angles P-C4'-P energy: -34.460
tors. eta vs tors. theta energy: -57.437
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -671.804359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.804359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.995034 (E_RNA)
where:
Base-Base interactions energy: -480.737
where: short stacking energy: -195.312
Base-Backbone interact. energy: 1.140
local terms energy: -192.398144
where:
bonds (distance) C4'-P energy: -40.935
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -39.150
flat angles P-C4'-P energy: -34.086
tors. eta vs tors. theta energy: -49.727
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: 3
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -652.908910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.908910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.455932 (E_RNA)
where:
Base-Base interactions energy: -446.437
where: short stacking energy: -190.519
Base-Backbone interact. energy: -1.087
local terms energy: -205.931918
where:
bonds (distance) C4'-P energy: -38.657
bonds (distance) P-C4' energy: -41.336
flat angles C4'-P-C4' energy: -42.859
flat angles P-C4'-P energy: -28.496
tors. eta vs tors. theta energy: -54.583
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: 6
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -632.460739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.460739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.098259 (E_RNA)
where:
Base-Base interactions energy: -426.154
where: short stacking energy: -175.015
Base-Backbone interact. energy: -0.098
local terms energy: -206.846779
where:
bonds (distance) C4'-P energy: -35.743
bonds (distance) P-C4' energy: -41.966
flat angles C4'-P-C4' energy: -42.804
flat angles P-C4'-P energy: -31.749
tors. eta vs tors. theta energy: -54.584
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: 2
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -624.047384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.047384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.196452 (E_RNA)
where:
Base-Base interactions energy: -434.045
where: short stacking energy: -190.667
Base-Backbone interact. energy: 1.583
local terms energy: -191.734856
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -45.572
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -53.281
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: 7, replica: 10
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -622.888516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.564632 (E_RNA)
where:
Base-Base interactions energy: -432.807
where: short stacking energy: -170.656
Base-Backbone interact. energy: -0.370
local terms energy: -190.388125
where:
bonds (distance) C4'-P energy: -34.852
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -28.183
tors. eta vs tors. theta energy: -54.016
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: 8, replica: 7
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -611.555058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.555058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.388173 (E_RNA)
where:
Base-Base interactions energy: -427.017
where: short stacking energy: -174.982
Base-Backbone interact. energy: -0.766
local terms energy: -184.605280
where:
bonds (distance) C4'-P energy: -35.099
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -55.242
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -588.860403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.860403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.269717 (E_RNA)
where:
Base-Base interactions energy: -408.133
where: short stacking energy: -161.742
Base-Backbone interact. energy: -1.780
local terms energy: -179.357272
where:
bonds (distance) C4'-P energy: -36.014
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -41.894
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -46.698
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: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -547.363447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.363447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.592154 (E_RNA)
where:
Base-Base interactions energy: -387.589
where: short stacking energy: -158.770
Base-Backbone interact. energy: -1.063
local terms energy: -161.940196
where:
bonds (distance) C4'-P energy: -38.465
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -39.147
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: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -705.637850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.000689 (E_RNA)
where:
Base-Base interactions energy: -502.446
where: short stacking energy: -198.213
Base-Backbone interact. energy: -1.535
local terms energy: -202.019727
where:
bonds (distance) C4'-P energy: -34.829
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -44.226
flat angles P-C4'-P energy: -26.245
tors. eta vs tors. theta energy: -59.304
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -696.160707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.160707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.913711 (E_RNA)
where:
Base-Base interactions energy: -489.492
where: short stacking energy: -189.904
Base-Backbone interact. energy: -0.354
local terms energy: -207.067263
where:
bonds (distance) C4'-P energy: -36.269
bonds (distance) P-C4' energy: -35.843
flat angles C4'-P-C4' energy: -46.544
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -62.601
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: 3, replica: 8
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -659.500954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.500954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.651502 (E_RNA)
where:
Base-Base interactions energy: -456.745
where: short stacking energy: -192.349
Base-Backbone interact. energy: -0.126
local terms energy: -202.780660
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -39.493
flat angles C4'-P-C4' energy: -45.107
flat angles P-C4'-P energy: -27.281
tors. eta vs tors. theta energy: -59.953
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: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -665.060400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.060400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.967382 (E_RNA)
where:
Base-Base interactions energy: -455.354
where: short stacking energy: -192.796
Base-Backbone interact. energy: -0.231
local terms energy: -210.382514
where:
bonds (distance) C4'-P energy: -41.468
bonds (distance) P-C4' energy: -38.956
flat angles C4'-P-C4' energy: -45.451
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -61.916
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -648.501354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.501354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.494897 (E_RNA)
where:
Base-Base interactions energy: -437.344
where: short stacking energy: -172.012
Base-Backbone interact. energy: 1.266
local terms energy: -213.416775
where:
bonds (distance) C4'-P energy: -43.221
bonds (distance) P-C4' energy: -44.832
flat angles C4'-P-C4' energy: -43.957
flat angles P-C4'-P energy: -28.641
tors. eta vs tors. theta energy: -52.766
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -642.639003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.639003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.930909 (E_RNA)
where:
Base-Base interactions energy: -443.411
where: short stacking energy: -170.624
Base-Backbone interact. energy: -0.882
local terms energy: -198.637516
where:
bonds (distance) C4'-P energy: -36.668
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -41.467
flat angles P-C4'-P energy: -30.334
tors. eta vs tors. theta energy: -56.560
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -632.417429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.417429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.508484 (E_RNA)
where:
Base-Base interactions energy: -444.024
where: short stacking energy: -181.847
Base-Backbone interact. energy: 0.106
local terms energy: -189.590129
where:
bonds (distance) C4'-P energy: -32.223
bonds (distance) P-C4' energy: -37.346
flat angles C4'-P-C4' energy: -38.933
flat angles P-C4'-P energy: -28.652
tors. eta vs tors. theta energy: -52.436
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: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -607.405361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.799592 (E_RNA)
where:
Base-Base interactions energy: -408.868
where: short stacking energy: -175.869
Base-Backbone interact. energy: -1.594
local terms energy: -197.337564
where:
bonds (distance) C4'-P energy: -38.093
bonds (distance) P-C4' energy: -33.060
flat angles C4'-P-C4' energy: -42.766
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -58.336
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: 7
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -589.215762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.869235 (E_RNA)
where:
Base-Base interactions energy: -394.374
where: short stacking energy: -160.699
Base-Backbone interact. energy: 0.739
local terms energy: -196.233523
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -42.260
flat angles C4'-P-C4' energy: -39.432
flat angles P-C4'-P energy: -28.566
tors. eta vs tors. theta energy: -54.379
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: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -531.264248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.264248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.767588 (E_RNA)
where:
Base-Base interactions energy: -372.704
where: short stacking energy: -145.982
Base-Backbone interact. energy: -0.546
local terms energy: -164.517279
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -38.814
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -41.633
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -705.710993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.710993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.992999 (E_RNA)
where:
Base-Base interactions energy: -480.318
where: short stacking energy: -201.481
Base-Backbone interact. energy: -0.285
local terms energy: -225.389763
where:
bonds (distance) C4'-P energy: -40.605
bonds (distance) P-C4' energy: -37.725
flat angles C4'-P-C4' energy: -45.927
flat angles P-C4'-P energy: -36.649
tors. eta vs tors. theta energy: -64.484
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: 34
Temperature: 0.950000
Total energy: -682.680446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.680446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.892030 (E_RNA)
where:
Base-Base interactions energy: -473.360
where: short stacking energy: -184.594
Base-Backbone interact. energy: -0.382
local terms energy: -209.150197
where:
bonds (distance) C4'-P energy: -39.842
bonds (distance) P-C4' energy: -37.948
flat angles C4'-P-C4' energy: -47.113
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -55.712
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: 3, replica: 3
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -662.793617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.438742 (E_RNA)
where:
Base-Base interactions energy: -454.165
where: short stacking energy: -191.766
Base-Backbone interact. energy: -0.019
local terms energy: -209.253870
where:
bonds (distance) C4'-P energy: -39.169
bonds (distance) P-C4' energy: -41.213
flat angles C4'-P-C4' energy: -40.658
flat angles P-C4'-P energy: -30.626
tors. eta vs tors. theta energy: -57.589
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -673.173397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.173397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.570562 (E_RNA)
where:
Base-Base interactions energy: -475.079
where: short stacking energy: -196.321
Base-Backbone interact. energy: -0.052
local terms energy: -198.439179
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -35.948
flat angles C4'-P-C4' energy: -47.234
flat angles P-C4'-P energy: -30.091
tors. eta vs tors. theta energy: -55.790
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -663.744359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.744359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.161667 (E_RNA)
where:
Base-Base interactions energy: -463.902
where: short stacking energy: -184.117
Base-Backbone interact. energy: -3.254
local terms energy: -197.005269
where:
bonds (distance) C4'-P energy: -30.728
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -44.680
flat angles P-C4'-P energy: -28.812
tors. eta vs tors. theta energy: -55.687
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: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -647.444089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.260156 (E_RNA)
where:
Base-Base interactions energy: -453.358
where: short stacking energy: -183.086
Base-Backbone interact. energy: -0.029
local terms energy: -194.873362
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -42.217
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -66.687
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -633.419596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.904864 (E_RNA)
where:
Base-Base interactions energy: -442.179
where: short stacking energy: -174.235
Base-Backbone interact. energy: -1.877
local terms energy: -189.849102
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -36.583
flat angles C4'-P-C4' energy: -41.891
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: -54.987
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: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -615.916678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.916678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.536098 (E_RNA)
where:
Base-Base interactions energy: -428.034
where: short stacking energy: -178.979
Base-Backbone interact. energy: -0.527
local terms energy: -187.975301
where:
bonds (distance) C4'-P energy: -35.860
bonds (distance) P-C4' energy: -32.991
flat angles C4'-P-C4' energy: -38.154
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -56.809
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: 7
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -598.184559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.184559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.613750 (E_RNA)
where:
Base-Base interactions energy: -426.704
where: short stacking energy: -174.794
Base-Backbone interact. energy: 0.449
local terms energy: -172.358302
where:
bonds (distance) C4'-P energy: -35.208
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -34.922
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -51.028
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -541.965354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.965354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.346131 (E_RNA)
where:
Base-Base interactions energy: -374.157
where: short stacking energy: -143.534
Base-Backbone interact. energy: -0.001
local terms energy: -170.188259
where:
bonds (distance) C4'-P energy: -33.211
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -45.287
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -706.006175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.006175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.132849 (E_RNA)
where:
Base-Base interactions energy: -479.790
where: short stacking energy: -198.253
Base-Backbone interact. energy: -0.638
local terms energy: -225.704858
where:
bonds (distance) C4'-P energy: -41.087
bonds (distance) P-C4' energy: -41.670
flat angles C4'-P-C4' energy: -45.078
flat angles P-C4'-P energy: -32.657
tors. eta vs tors. theta energy: -65.213
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: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -684.751999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.751999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.040137 (E_RNA)
where:
Base-Base interactions energy: -468.910
where: short stacking energy: -194.559
Base-Backbone interact. energy: 0.082
local terms energy: -216.212951
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -43.382
flat angles C4'-P-C4' energy: -43.209
flat angles P-C4'-P energy: -31.784
tors. eta vs tors. theta energy: -65.198
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -663.915371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.915371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.837731 (E_RNA)
where:
Base-Base interactions energy: -459.001
where: short stacking energy: -180.052
Base-Backbone interact. energy: -0.772
local terms energy: -205.064992
where:
bonds (distance) C4'-P energy: -41.581
bonds (distance) P-C4' energy: -34.660
flat angles C4'-P-C4' energy: -47.547
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -58.360
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: 4, replica: 10
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -675.847811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.847811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.537110 (E_RNA)
where:
Base-Base interactions energy: -469.810
where: short stacking energy: -196.384
Base-Backbone interact. energy: -0.654
local terms energy: -206.073056
where:
bonds (distance) C4'-P energy: -34.191
bonds (distance) P-C4' energy: -45.028
flat angles C4'-P-C4' energy: -38.558
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -60.010
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: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -665.189629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.614705 (E_RNA)
where:
Base-Base interactions energy: -472.854
where: short stacking energy: -207.585
Base-Backbone interact. energy: -0.404
local terms energy: -192.356629
where:
bonds (distance) C4'-P energy: -35.372
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -36.833
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -62.179
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: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -633.021960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.021960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.312997 (E_RNA)
where:
Base-Base interactions energy: -440.249
where: short stacking energy: -181.686
Base-Backbone interact. energy: -0.509
local terms energy: -192.555566
where:
bonds (distance) C4'-P energy: -33.350
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -41.826
flat angles P-C4'-P energy: -31.605
tors. eta vs tors. theta energy: -56.036
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: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -606.615972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.615972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.105511 (E_RNA)
where:
Base-Base interactions energy: -426.732
where: short stacking energy: -180.703
Base-Backbone interact. energy: -1.399
local terms energy: -178.974417
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -36.157
flat angles P-C4'-P energy: -27.900
tors. eta vs tors. theta energy: -53.632
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: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -618.007415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.007415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.734788 (E_RNA)
where:
Base-Base interactions energy: -438.170
where: short stacking energy: -172.312
Base-Backbone interact. energy: -1.263
local terms energy: -179.302381
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -38.196
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -51.954
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -593.505460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.505460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.903828 (E_RNA)
where:
Base-Base interactions energy: -428.703
where: short stacking energy: -174.691
Base-Backbone interact. energy: -0.653
local terms energy: -164.547847
where:
bonds (distance) C4'-P energy: -37.931
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -47.722
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: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -546.869472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.869472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.814347 (E_RNA)
where:
Base-Base interactions energy: -377.839
where: short stacking energy: -142.540
Base-Backbone interact. energy: -0.590
local terms energy: -170.385205
where:
bonds (distance) C4'-P energy: -34.655
bonds (distance) P-C4' energy: -34.180
flat angles C4'-P-C4' energy: -35.156
flat angles P-C4'-P energy: -22.175
tors. eta vs tors. theta energy: -44.220
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -720.051041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.051041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.664626 (E_RNA)
where:
Base-Base interactions energy: -491.301
where: short stacking energy: -213.744
Base-Backbone interact. energy: -0.417
local terms energy: -228.946264
where:
bonds (distance) C4'-P energy: -43.574
bonds (distance) P-C4' energy: -37.861
flat angles C4'-P-C4' energy: -49.831
flat angles P-C4'-P energy: -32.026
tors. eta vs tors. theta energy: -65.654
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -694.587297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.861706 (E_RNA)
where:
Base-Base interactions energy: -478.341
where: short stacking energy: -206.977
Base-Backbone interact. energy: -0.188
local terms energy: -216.332343
where:
bonds (distance) C4'-P energy: -39.307
bonds (distance) P-C4' energy: -39.863
flat angles C4'-P-C4' energy: -44.403
flat angles P-C4'-P energy: -29.747
tors. eta vs tors. theta energy: -63.013
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -693.522841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.522841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.008438 (E_RNA)
where:
Base-Base interactions energy: -486.714
where: short stacking energy: -187.664
Base-Backbone interact. energy: -2.072
local terms energy: -205.221837
where:
bonds (distance) C4'-P energy: -43.198
bonds (distance) P-C4' energy: -37.489
flat angles C4'-P-C4' energy: -40.421
flat angles P-C4'-P energy: -29.563
tors. eta vs tors. theta energy: -54.550
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: 4, replica: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -662.216080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.216080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.352931 (E_RNA)
where:
Base-Base interactions energy: -453.042
where: short stacking energy: -180.011
Base-Backbone interact. energy: -0.925
local terms energy: -209.386033
where:
bonds (distance) C4'-P energy: -37.806
bonds (distance) P-C4' energy: -41.611
flat angles C4'-P-C4' energy: -44.557
flat angles P-C4'-P energy: -31.114
tors. eta vs tors. theta energy: -54.297
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -647.162259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.162259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.454848 (E_RNA)
where:
Base-Base interactions energy: -418.162
where: short stacking energy: -173.905
Base-Backbone interact. energy: -1.594
local terms energy: -228.699502
where:
bonds (distance) C4'-P energy: -44.774
bonds (distance) P-C4' energy: -45.904
flat angles C4'-P-C4' energy: -44.644
flat angles P-C4'-P energy: -29.200
tors. eta vs tors. theta energy: -64.176
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: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -642.034287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.034287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.260989 (E_RNA)
where:
Base-Base interactions energy: -445.677
where: short stacking energy: -179.888
Base-Backbone interact. energy: -0.231
local terms energy: -196.352747
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -41.770
flat angles C4'-P-C4' energy: -43.699
flat angles P-C4'-P energy: -27.789
tors. eta vs tors. theta energy: -54.185
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: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -616.388552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.388552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.672521 (E_RNA)
where:
Base-Base interactions energy: -431.842
where: short stacking energy: -174.792
Base-Backbone interact. energy: -0.266
local terms energy: -185.565106
where:
bonds (distance) C4'-P energy: -36.452
bonds (distance) P-C4' energy: -35.990
flat angles C4'-P-C4' energy: -34.891
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -53.071
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: 8, replica: 2
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -596.853961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.853961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.526323 (E_RNA)
where:
Base-Base interactions energy: -428.799
where: short stacking energy: -172.265
Base-Backbone interact. energy: -0.060
local terms energy: -168.666932
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -53.506
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: 9, replica: 7
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -587.341883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.341883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.410258 (E_RNA)
where:
Base-Base interactions energy: -405.737
where: short stacking energy: -166.824
Base-Backbone interact. energy: -1.412
local terms energy: -182.262114
where:
bonds (distance) C4'-P energy: -35.439
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -40.773
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -50.950
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: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -558.742695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.095266 (E_RNA)
where:
Base-Base interactions energy: -408.516
where: short stacking energy: -156.021
Base-Backbone interact. energy: -0.391
local terms energy: -150.187959
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -41.731
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -40.130
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: 1, replica: 9
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -720.980028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.485183 (E_RNA)
where:
Base-Base interactions energy: -498.381
where: short stacking energy: -213.381
Base-Backbone interact. energy: -0.524
local terms energy: -222.580488
where:
bonds (distance) C4'-P energy: -43.310
bonds (distance) P-C4' energy: -44.483
flat angles C4'-P-C4' energy: -45.755
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -61.397
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: 2, replica: 3
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -691.183332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.183332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.737775 (E_RNA)
where:
Base-Base interactions energy: -475.450
where: short stacking energy: -195.173
Base-Backbone interact. energy: 0.346
local terms energy: -216.633885
where:
bonds (distance) C4'-P energy: -38.058
bonds (distance) P-C4' energy: -34.346
flat angles C4'-P-C4' energy: -47.508
flat angles P-C4'-P energy: -34.843
tors. eta vs tors. theta energy: -61.878
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: 3, replica: 10
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -685.149360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.149360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.592704 (E_RNA)
where:
Base-Base interactions energy: -471.956
where: short stacking energy: -190.655
Base-Backbone interact. energy: 2.668
local terms energy: -216.304971
where:
bonds (distance) C4'-P energy: -39.378
bonds (distance) P-C4' energy: -43.321
flat angles C4'-P-C4' energy: -42.421
flat angles P-C4'-P energy: -33.013
tors. eta vs tors. theta energy: -58.172
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: 8
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -655.235740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.235740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.026643 (E_RNA)
where:
Base-Base interactions energy: -436.386
where: short stacking energy: -182.840
Base-Backbone interact. energy: -0.103
local terms energy: -219.537367
where:
bonds (distance) C4'-P energy: -42.863
bonds (distance) P-C4' energy: -41.730
flat angles C4'-P-C4' energy: -48.431
flat angles P-C4'-P energy: -32.927
tors. eta vs tors. theta energy: -53.586
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: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -652.391703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.885486 (E_RNA)
where:
Base-Base interactions energy: -436.311
where: short stacking energy: -181.073
Base-Backbone interact. energy: 0.068
local terms energy: -216.642131
where:
bonds (distance) C4'-P energy: -39.153
bonds (distance) P-C4' energy: -39.104
flat angles C4'-P-C4' energy: -42.371
flat angles P-C4'-P energy: -33.950
tors. eta vs tors. theta energy: -62.064
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -635.402786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.216226 (E_RNA)
where:
Base-Base interactions energy: -436.764
where: short stacking energy: -173.360
Base-Backbone interact. energy: -0.091
local terms energy: -199.361410
where:
bonds (distance) C4'-P energy: -36.332
bonds (distance) P-C4' energy: -36.218
flat angles C4'-P-C4' energy: -41.293
flat angles P-C4'-P energy: -29.272
tors. eta vs tors. theta energy: -56.247
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: 7, replica: 4
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -604.957211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.722179 (E_RNA)
where:
Base-Base interactions energy: -424.045
where: short stacking energy: -171.689
Base-Backbone interact. energy: -0.756
local terms energy: -180.921655
where:
bonds (distance) C4'-P energy: -30.542
bonds (distance) P-C4' energy: -38.675
flat angles C4'-P-C4' energy: -37.650
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -589.603228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.603228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.458787 (E_RNA)
where:
Base-Base interactions energy: -406.657
where: short stacking energy: -157.014
Base-Backbone interact. energy: -0.758
local terms energy: -183.043563
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -32.706
flat angles C4'-P-C4' energy: -38.637
flat angles P-C4'-P energy: -27.135
tors. eta vs tors. theta energy: -52.379
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: 9, replica: 7
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -581.971032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.713883 (E_RNA)
where:
Base-Base interactions energy: -416.407
where: short stacking energy: -166.763
Base-Backbone interact. energy: -0.517
local terms energy: -165.789602
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -35.981
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -44.964
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: 10, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -571.821406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.821406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.484850 (E_RNA)
where:
Base-Base interactions energy: -412.714
where: short stacking energy: -170.091
Base-Backbone interact. energy: -0.332
local terms energy: -159.438840
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -35.369
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -43.193
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: 1, replica: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -707.730111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.214042 (E_RNA)
where:
Base-Base interactions energy: -500.153
where: short stacking energy: -196.107
Base-Backbone interact. energy: -0.343
local terms energy: -207.718072
where:
bonds (distance) C4'-P energy: -33.903
bonds (distance) P-C4' energy: -41.692
flat angles C4'-P-C4' energy: -47.246
flat angles P-C4'-P energy: -30.739
tors. eta vs tors. theta energy: -54.138
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: 3
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -691.509292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.509292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.285032 (E_RNA)
where:
Base-Base interactions energy: -475.048
where: short stacking energy: -198.888
Base-Backbone interact. energy: -0.043
local terms energy: -217.194784
where:
bonds (distance) C4'-P energy: -42.795
bonds (distance) P-C4' energy: -39.525
flat angles C4'-P-C4' energy: -45.848
flat angles P-C4'-P energy: -28.792
tors. eta vs tors. theta energy: -60.235
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -660.303893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.303893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.403133 (E_RNA)
where:
Base-Base interactions energy: -462.814
where: short stacking energy: -185.369
Base-Backbone interact. energy: 0.228
local terms energy: -197.817065
where:
bonds (distance) C4'-P energy: -34.211
bonds (distance) P-C4' energy: -42.123
flat angles C4'-P-C4' energy: -44.173
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -51.185
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: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -666.242671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.986850 (E_RNA)
where:
Base-Base interactions energy: -460.129
where: short stacking energy: -182.530
Base-Backbone interact. energy: -0.400
local terms energy: -206.458013
where:
bonds (distance) C4'-P energy: -35.275
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -44.556
flat angles P-C4'-P energy: -30.791
tors. eta vs tors. theta energy: -57.375
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: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -648.216247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.216247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.821611 (E_RNA)
where:
Base-Base interactions energy: -453.713
where: short stacking energy: -181.029
Base-Backbone interact. energy: -0.224
local terms energy: -194.884965
where:
bonds (distance) C4'-P energy: -33.649
bonds (distance) P-C4' energy: -36.641
flat angles C4'-P-C4' energy: -41.200
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -57.123
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -607.795315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.795315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.219631 (E_RNA)
where:
Base-Base interactions energy: -409.174
where: short stacking energy: -156.063
Base-Backbone interact. energy: -0.381
local terms energy: -198.664964
where:
bonds (distance) C4'-P energy: -40.521
bonds (distance) P-C4' energy: -35.050
flat angles C4'-P-C4' energy: -37.471
flat angles P-C4'-P energy: -29.793
tors. eta vs tors. theta energy: -55.829
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -609.806391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.806391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.224100 (E_RNA)
where:
Base-Base interactions energy: -434.561
where: short stacking energy: -172.251
Base-Backbone interact. energy: -1.296
local terms energy: -175.366420
where:
bonds (distance) C4'-P energy: -32.855
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -30.773
tors. eta vs tors. theta energy: -49.635
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -598.738345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.738345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.414775 (E_RNA)
where:
Base-Base interactions energy: -416.258
where: short stacking energy: -176.528
Base-Backbone interact. energy: -0.313
local terms energy: -183.843469
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -42.519
flat angles P-C4'-P energy: -27.075
tors. eta vs tors. theta energy: -57.394
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: 9, replica: 7
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -544.641913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.641913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.257581 (E_RNA)
where:
Base-Base interactions energy: -391.204
where: short stacking energy: -152.343
Base-Backbone interact. energy: -0.568
local terms energy: -153.486146
where:
bonds (distance) C4'-P energy: -40.213
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -24.852
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -42.553
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: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -566.308888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.077759 (E_RNA)
where:
Base-Base interactions energy: -405.501
where: short stacking energy: -167.612
Base-Backbone interact. energy: -0.898
local terms energy: -160.677806
where:
bonds (distance) C4'-P energy: -25.260
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -56.677
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -708.592937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.592937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.991839 (E_RNA)
where:
Base-Base interactions energy: -485.354
where: short stacking energy: -194.740
Base-Backbone interact. energy: -0.379
local terms energy: -223.258343
where:
bonds (distance) C4'-P energy: -44.294
bonds (distance) P-C4' energy: -38.815
flat angles C4'-P-C4' energy: -49.517
flat angles P-C4'-P energy: -31.432
tors. eta vs tors. theta energy: -59.201
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: 10
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -680.347279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.347279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.911872 (E_RNA)
where:
Base-Base interactions energy: -457.996
where: short stacking energy: -180.268
Base-Backbone interact. energy: -1.883
local terms energy: -221.033556
where:
bonds (distance) C4'-P energy: -45.267
bonds (distance) P-C4' energy: -42.743
flat angles C4'-P-C4' energy: -45.708
flat angles P-C4'-P energy: -32.431
tors. eta vs tors. theta energy: -54.885
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: 3
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -675.468754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.468754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.890753 (E_RNA)
where:
Base-Base interactions energy: -480.348
where: short stacking energy: -190.752
Base-Backbone interact. energy: -1.635
local terms energy: -193.907866
where:
bonds (distance) C4'-P energy: -29.828
bonds (distance) P-C4' energy: -39.871
flat angles C4'-P-C4' energy: -44.486
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -58.288
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: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -657.484029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.484029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.467127 (E_RNA)
where:
Base-Base interactions energy: -447.719
where: short stacking energy: -184.720
Base-Backbone interact. energy: 0.327
local terms energy: -211.075521
where:
bonds (distance) C4'-P energy: -33.461
bonds (distance) P-C4' energy: -45.790
flat angles C4'-P-C4' energy: -41.537
flat angles P-C4'-P energy: -33.525
tors. eta vs tors. theta energy: -56.762
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -643.923999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.923999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.510192 (E_RNA)
where:
Base-Base interactions energy: -449.794
where: short stacking energy: -181.801
Base-Backbone interact. energy: 0.496
local terms energy: -195.212554
where:
bonds (distance) C4'-P energy: -41.437
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -44.549
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -57.081
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -610.734406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.734406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.261732 (E_RNA)
where:
Base-Base interactions energy: -438.460
where: short stacking energy: -170.958
Base-Backbone interact. energy: -0.160
local terms energy: -172.642262
where:
bonds (distance) C4'-P energy: -35.583
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -42.357
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -51.619
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: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -621.387290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.387290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.958304 (E_RNA)
where:
Base-Base interactions energy: -438.265
where: short stacking energy: -185.101
Base-Backbone interact. energy: 1.072
local terms energy: -184.765490
where:
bonds (distance) C4'-P energy: -31.186
bonds (distance) P-C4' energy: -40.393
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -29.981
tors. eta vs tors. theta energy: -52.502
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: 4
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -593.635505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.635505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.547305 (E_RNA)
where:
Base-Base interactions energy: -420.999
where: short stacking energy: -177.240
Base-Backbone interact. energy: 0.644
local terms energy: -174.192293
where:
bonds (distance) C4'-P energy: -30.606
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -37.844
flat angles P-C4'-P energy: -28.620
tors. eta vs tors. theta energy: -50.749
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -556.289847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.289847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.478768 (E_RNA)
where:
Base-Base interactions energy: -385.710
where: short stacking energy: -152.977
Base-Backbone interact. energy: -0.659
local terms energy: -171.109575
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -46.368
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -44.347
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: 10, replica: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -591.409969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.628507 (E_RNA)
where:
Base-Base interactions energy: -412.653
where: short stacking energy: -174.433
Base-Backbone interact. energy: 0.286
local terms energy: -180.261532
where:
bonds (distance) C4'-P energy: -32.563
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -36.733
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -57.382
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: 10
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -718.155639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.155639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.842182 (E_RNA)
where:
Base-Base interactions energy: -492.747
where: short stacking energy: -198.806
Base-Backbone interact. energy: -1.807
local terms energy: -224.288091
where:
bonds (distance) C4'-P energy: -45.259
bonds (distance) P-C4' energy: -38.130
flat angles C4'-P-C4' energy: -50.032
flat angles P-C4'-P energy: -33.009
tors. eta vs tors. theta energy: -57.859
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -710.910079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.910079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.142280 (E_RNA)
where:
Base-Base interactions energy: -485.513
where: short stacking energy: -181.953
Base-Backbone interact. energy: 0.180
local terms energy: -225.809792
where:
bonds (distance) C4'-P energy: -46.053
bonds (distance) P-C4' energy: -44.596
flat angles C4'-P-C4' energy: -41.346
flat angles P-C4'-P energy: -31.980
tors. eta vs tors. theta energy: -61.836
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -668.252061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.252061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.791385 (E_RNA)
where:
Base-Base interactions energy: -462.072
where: short stacking energy: -193.258
Base-Backbone interact. energy: 1.056
local terms energy: -207.775607
where:
bonds (distance) C4'-P energy: -38.855
bonds (distance) P-C4' energy: -37.625
flat angles C4'-P-C4' energy: -40.270
flat angles P-C4'-P energy: -30.974
tors. eta vs tors. theta energy: -60.052
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -661.040125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.040125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.639265 (E_RNA)
where:
Base-Base interactions energy: -453.715
where: short stacking energy: -186.548
Base-Backbone interact. energy: -0.171
local terms energy: -207.753392
where:
bonds (distance) C4'-P energy: -42.508
bonds (distance) P-C4' energy: -38.762
flat angles C4'-P-C4' energy: -41.313
flat angles P-C4'-P energy: -31.912
tors. eta vs tors. theta energy: -53.259
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -646.280032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.280032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.518686 (E_RNA)
where:
Base-Base interactions energy: -438.867
where: short stacking energy: -176.698
Base-Backbone interact. energy: 0.215
local terms energy: -207.867072
where:
bonds (distance) C4'-P energy: -41.313
bonds (distance) P-C4' energy: -39.144
flat angles C4'-P-C4' energy: -39.488
flat angles P-C4'-P energy: -31.608
tors. eta vs tors. theta energy: -56.315
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: 6, replica: 8
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -623.016449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.753483 (E_RNA)
where:
Base-Base interactions energy: -440.250
where: short stacking energy: -183.336
Base-Backbone interact. energy: 1.668
local terms energy: -185.171522
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -31.880
flat angles C4'-P-C4' energy: -44.401
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -54.290
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: 7, replica: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -618.685687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.685687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.418565 (E_RNA)
where:
Base-Base interactions energy: -439.116
where: short stacking energy: -182.479
Base-Backbone interact. energy: -0.725
local terms energy: -179.577171
where:
bonds (distance) C4'-P energy: -20.546
bonds (distance) P-C4' energy: -35.972
flat angles C4'-P-C4' energy: -40.355
flat angles P-C4'-P energy: -29.103
tors. eta vs tors. theta energy: -53.602
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: 8, replica: 6
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -611.789783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.447644 (E_RNA)
where:
Base-Base interactions energy: -431.300
where: short stacking energy: -177.386
Base-Backbone interact. energy: 0.211
local terms energy: -181.359261
where:
bonds (distance) C4'-P energy: -31.896
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -37.081
flat angles P-C4'-P energy: -28.823
tors. eta vs tors. theta energy: -52.418
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: 9, replica: 5
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -587.303759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.303759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.877029 (E_RNA)
where:
Base-Base interactions energy: -416.089
where: short stacking energy: -172.104
Base-Backbone interact. energy: -0.976
local terms energy: -171.811979
where:
bonds (distance) C4'-P energy: -35.099
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -37.897
flat angles P-C4'-P energy: -27.079
tors. eta vs tors. theta energy: -51.220
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -591.337325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.337325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.857654 (E_RNA)
where:
Base-Base interactions energy: -423.595
where: short stacking energy: -165.128
Base-Backbone interact. energy: -0.466
local terms energy: -167.796698
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -33.120
flat angles C4'-P-C4' energy: -36.965
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -50.517
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: 10
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -706.025353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.025353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.107576 (E_RNA)
where:
Base-Base interactions energy: -498.209
where: short stacking energy: -192.585
Base-Backbone interact. energy: 0.234
local terms energy: -208.133345
where:
bonds (distance) C4'-P energy: -41.538
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -48.453
flat angles P-C4'-P energy: -30.501
tors. eta vs tors. theta energy: -56.161
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: 2, replica: 9
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -707.773608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.773608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.039333 (E_RNA)
where:
Base-Base interactions energy: -488.708
where: short stacking energy: -192.291
Base-Backbone interact. energy: -1.150
local terms energy: -218.181692
where:
bonds (distance) C4'-P energy: -37.907
bonds (distance) P-C4' energy: -41.055
flat angles C4'-P-C4' energy: -46.409
flat angles P-C4'-P energy: -32.533
tors. eta vs tors. theta energy: -60.279
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: 3, replica: 1
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -669.912521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.912521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.485643 (E_RNA)
where:
Base-Base interactions energy: -454.359
where: short stacking energy: -184.847
Base-Backbone interact. energy: -1.136
local terms energy: -214.990866
where:
bonds (distance) C4'-P energy: -44.036
bonds (distance) P-C4' energy: -40.155
flat angles C4'-P-C4' energy: -45.843
flat angles P-C4'-P energy: -30.309
tors. eta vs tors. theta energy: -54.649
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -647.344474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.344474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.032152 (E_RNA)
where:
Base-Base interactions energy: -442.620
where: short stacking energy: -191.588
Base-Backbone interact. energy: -1.722
local terms energy: -203.690065
where:
bonds (distance) C4'-P energy: -35.483
bonds (distance) P-C4' energy: -38.894
flat angles C4'-P-C4' energy: -41.413
flat angles P-C4'-P energy: -30.033
tors. eta vs tors. theta energy: -57.867
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: 41
Temperature: 1.100000
Total energy: -649.819412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.819412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.394859 (E_RNA)
where:
Base-Base interactions energy: -456.548
where: short stacking energy: -188.767
Base-Backbone interact. energy: -0.674
local terms energy: -193.173260
where:
bonds (distance) C4'-P energy: -36.511
bonds (distance) P-C4' energy: -39.423
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -57.571
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -632.809046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.638733 (E_RNA)
where:
Base-Base interactions energy: -432.399
where: short stacking energy: -176.304
Base-Backbone interact. energy: -0.604
local terms energy: -200.635923
where:
bonds (distance) C4'-P energy: -38.195
bonds (distance) P-C4' energy: -37.877
flat angles C4'-P-C4' energy: -36.531
flat angles P-C4'-P energy: -26.479
tors. eta vs tors. theta energy: -61.554
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -603.566856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.566856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.268853 (E_RNA)
where:
Base-Base interactions energy: -420.053
where: short stacking energy: -166.935
Base-Backbone interact. energy: -0.058
local terms energy: -184.157622
where:
bonds (distance) C4'-P energy: -34.317
bonds (distance) P-C4' energy: -41.939
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -27.616
tors. eta vs tors. theta energy: -45.164
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -589.282468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.883560 (E_RNA)
where:
Base-Base interactions energy: -398.468
where: short stacking energy: -166.961
Base-Backbone interact. energy: 0.031
local terms energy: -191.446920
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -40.873
flat angles C4'-P-C4' energy: -39.956
flat angles P-C4'-P energy: -29.139
tors. eta vs tors. theta energy: -50.100
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: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -600.837212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.837212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.577453 (E_RNA)
where:
Base-Base interactions energy: -426.882
where: short stacking energy: -173.477
Base-Backbone interact. energy: -0.819
local terms energy: -173.876732
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -35.970
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -29.582
tors. eta vs tors. theta energy: -49.056
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: 7
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -592.788729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.680832 (E_RNA)
where:
Base-Base interactions energy: -411.326
where: short stacking energy: -165.407
Base-Backbone interact. energy: -0.971
local terms energy: -181.383880
where:
bonds (distance) C4'-P energy: -35.955
bonds (distance) P-C4' energy: -35.658
flat angles C4'-P-C4' energy: -40.975
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -716.129097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.129097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.406519 (E_RNA)
where:
Base-Base interactions energy: -493.759
where: short stacking energy: -199.833
Base-Backbone interact. energy: -1.187
local terms energy: -221.461068
where:
bonds (distance) C4'-P energy: -45.032
bonds (distance) P-C4' energy: -34.727
flat angles C4'-P-C4' energy: -45.508
flat angles P-C4'-P energy: -33.846
tors. eta vs tors. theta energy: -62.348
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: 2, replica: 10
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -688.815154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.815154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.060670 (E_RNA)
where:
Base-Base interactions energy: -471.510
where: short stacking energy: -193.256
Base-Backbone interact. energy: -0.697
local terms energy: -216.854269
where:
bonds (distance) C4'-P energy: -41.179
bonds (distance) P-C4' energy: -40.933
flat angles C4'-P-C4' energy: -45.936
flat angles P-C4'-P energy: -29.732
tors. eta vs tors. theta energy: -59.074
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: 3, replica: 1
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -670.247702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.247702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.679202 (E_RNA)
where:
Base-Base interactions energy: -463.462
where: short stacking energy: -187.445
Base-Backbone interact. energy: -2.440
local terms energy: -204.777026
where:
bonds (distance) C4'-P energy: -40.400
bonds (distance) P-C4' energy: -35.362
flat angles C4'-P-C4' energy: -45.428
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -56.197
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -654.612507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.612507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.033099 (E_RNA)
where:
Base-Base interactions energy: -449.371
where: short stacking energy: -182.366
Base-Backbone interact. energy: -0.153
local terms energy: -205.508604
where:
bonds (distance) C4'-P energy: -40.919
bonds (distance) P-C4' energy: -45.380
flat angles C4'-P-C4' energy: -46.421
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -52.030
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: 4
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -642.392507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.392507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.013331 (E_RNA)
where:
Base-Base interactions energy: -455.133
where: short stacking energy: -195.290
Base-Backbone interact. energy: -0.099
local terms energy: -187.780959
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -37.626
flat angles C4'-P-C4' energy: -40.834
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -59.053
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: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -635.098520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.098520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.582776 (E_RNA)
where:
Base-Base interactions energy: -452.754
where: short stacking energy: -190.987
Base-Backbone interact. energy: -0.556
local terms energy: -182.272861
where:
bonds (distance) C4'-P energy: -32.934
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -43.434
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -55.720
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: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -610.513859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.293951 (E_RNA)
where:
Base-Base interactions energy: -418.580
where: short stacking energy: -176.112
Base-Backbone interact. energy: -0.127
local terms energy: -192.587122
where:
bonds (distance) C4'-P energy: -36.477
bonds (distance) P-C4' energy: -35.286
flat angles C4'-P-C4' energy: -43.249
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -54.758
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -590.760400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.760400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.343392 (E_RNA)
where:
Base-Base interactions energy: -396.634
where: short stacking energy: -162.135
Base-Backbone interact. energy: -0.091
local terms energy: -195.617746
where:
bonds (distance) C4'-P energy: -31.051
bonds (distance) P-C4' energy: -40.954
flat angles C4'-P-C4' energy: -41.319
flat angles P-C4'-P energy: -27.502
tors. eta vs tors. theta energy: -54.792
Dist. restrs. and SS energy: 1.583 (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: 5
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -592.686056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.686056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.186683 (E_RNA)
where:
Base-Base interactions energy: -420.377
where: short stacking energy: -171.187
Base-Backbone interact. energy: 2.362
local terms energy: -176.171221
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -51.476
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: 10, replica: 7
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -591.752417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.752417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.422331 (E_RNA)
where:
Base-Base interactions energy: -426.114
where: short stacking energy: -176.808
Base-Backbone interact. energy: -0.601
local terms energy: -165.707272
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -37.423
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -50.762
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: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -713.625580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.625580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.781779 (E_RNA)
where:
Base-Base interactions energy: -503.443
where: short stacking energy: -199.411
Base-Backbone interact. energy: -0.019
local terms energy: -210.319224
where:
bonds (distance) C4'-P energy: -34.364
bonds (distance) P-C4' energy: -42.661
flat angles C4'-P-C4' energy: -48.985
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -57.868
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -700.388035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.388035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.538080 (E_RNA)
where:
Base-Base interactions energy: -487.152
where: short stacking energy: -195.279
Base-Backbone interact. energy: -0.308
local terms energy: -213.078187
where:
bonds (distance) C4'-P energy: -44.643
bonds (distance) P-C4' energy: -36.746
flat angles C4'-P-C4' energy: -45.965
flat angles P-C4'-P energy: -29.061
tors. eta vs tors. theta energy: -56.663
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: 3, replica: 1
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -688.564788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.564788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.173532 (E_RNA)
where:
Base-Base interactions energy: -491.037
where: short stacking energy: -184.020
Base-Backbone interact. energy: -0.831
local terms energy: -197.305734
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -43.270
flat angles C4'-P-C4' energy: -41.325
flat angles P-C4'-P energy: -27.681
tors. eta vs tors. theta energy: -54.348
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: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -660.062966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.062966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.571927 (E_RNA)
where:
Base-Base interactions energy: -462.913
where: short stacking energy: -186.724
Base-Backbone interact. energy: -0.702
local terms energy: -196.956381
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -37.350
flat angles C4'-P-C4' energy: -46.676
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -54.382
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -659.963843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.606391 (E_RNA)
where:
Base-Base interactions energy: -463.065
where: short stacking energy: -190.175
Base-Backbone interact. energy: -0.530
local terms energy: -197.010956
where:
bonds (distance) C4'-P energy: -35.275
bonds (distance) P-C4' energy: -40.802
flat angles C4'-P-C4' energy: -42.103
flat angles P-C4'-P energy: -27.430
tors. eta vs tors. theta energy: -51.401
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: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -638.871321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.871321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.630600 (E_RNA)
where:
Base-Base interactions energy: -439.895
where: short stacking energy: -179.596
Base-Backbone interact. energy: -0.090
local terms energy: -199.644944
where:
bonds (distance) C4'-P energy: -35.538
bonds (distance) P-C4' energy: -38.453
flat angles C4'-P-C4' energy: -41.622
flat angles P-C4'-P energy: -29.960
tors. eta vs tors. theta energy: -54.072
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: 8
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -601.630350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.630350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.809335 (E_RNA)
where:
Base-Base interactions energy: -426.050
where: short stacking energy: -166.189
Base-Backbone interact. energy: -0.489
local terms energy: -175.269507
where:
bonds (distance) C4'-P energy: -32.075
bonds (distance) P-C4' energy: -35.238
flat angles C4'-P-C4' energy: -38.588
flat angles P-C4'-P energy: -25.526
tors. eta vs tors. theta energy: -43.843
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: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -602.212673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.212673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.297438 (E_RNA)
where:
Base-Base interactions energy: -433.546
where: short stacking energy: -178.118
Base-Backbone interact. energy: -0.140
local terms energy: -169.610558
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -22.920
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -58.167
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: 9, replica: 5
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -585.975981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.975981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.609853 (E_RNA)
where:
Base-Base interactions energy: -407.912
where: short stacking energy: -163.153
Base-Backbone interact. energy: 0.172
local terms energy: -178.869083
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -30.022
tors. eta vs tors. theta energy: -49.601
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: 7
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -555.393652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.993134 (E_RNA)
where:
Base-Base interactions energy: -403.773
where: short stacking energy: -150.550
Base-Backbone interact. energy: -0.409
local terms energy: -151.810715
where:
bonds (distance) C4'-P energy: -34.116
bonds (distance) P-C4' energy: -22.477
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -44.849
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: 10
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -699.444078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.444078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.618385 (E_RNA)
where:
Base-Base interactions energy: -472.458
where: short stacking energy: -200.138
Base-Backbone interact. energy: -1.169
local terms energy: -225.991090
where:
bonds (distance) C4'-P energy: -47.704
bonds (distance) P-C4' energy: -43.430
flat angles C4'-P-C4' energy: -47.276
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -62.581
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -703.444464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.444464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.010032 (E_RNA)
where:
Base-Base interactions energy: -483.762
where: short stacking energy: -190.465
Base-Backbone interact. energy: -1.373
local terms energy: -218.875165
where:
bonds (distance) C4'-P energy: -41.926
bonds (distance) P-C4' energy: -41.015
flat angles C4'-P-C4' energy: -47.036
flat angles P-C4'-P energy: -30.316
tors. eta vs tors. theta energy: -58.582
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -680.365164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.365164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.345452 (E_RNA)
where:
Base-Base interactions energy: -470.051
where: short stacking energy: -193.560
Base-Backbone interact. energy: -0.915
local terms energy: -210.378929
where:
bonds (distance) C4'-P energy: -44.372
bonds (distance) P-C4' energy: -38.597
flat angles C4'-P-C4' energy: -43.692
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -60.230
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -646.463876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.463876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.909661 (E_RNA)
where:
Base-Base interactions energy: -441.692
where: short stacking energy: -186.809
Base-Backbone interact. energy: 0.058
local terms energy: -205.275540
where:
bonds (distance) C4'-P energy: -35.287
bonds (distance) P-C4' energy: -36.261
flat angles C4'-P-C4' energy: -46.577
flat angles P-C4'-P energy: -30.256
tors. eta vs tors. theta energy: -56.895
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -653.030305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.030305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.323325 (E_RNA)
where:
Base-Base interactions energy: -449.937
where: short stacking energy: -186.171
Base-Backbone interact. energy: -1.220
local terms energy: -202.166273
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -37.208
flat angles C4'-P-C4' energy: -47.768
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -59.592
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -633.318123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.318123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.594624 (E_RNA)
where:
Base-Base interactions energy: -433.697
where: short stacking energy: -182.659
Base-Backbone interact. energy: -0.796
local terms energy: -199.100857
where:
bonds (distance) C4'-P energy: -33.802
bonds (distance) P-C4' energy: -44.059
flat angles C4'-P-C4' energy: -38.291
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -56.880
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -604.074890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.074890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.728961 (E_RNA)
where:
Base-Base interactions energy: -424.520
where: short stacking energy: -178.582
Base-Backbone interact. energy: 0.845
local terms energy: -181.054024
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -38.588
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -53.339
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -578.248794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.819602 (E_RNA)
where:
Base-Base interactions energy: -394.193
where: short stacking energy: -147.441
Base-Backbone interact. energy: -0.344
local terms energy: -184.282868
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -44.490
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -43.400
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: 9, replica: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -589.499821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.499821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.903973 (E_RNA)
where:
Base-Base interactions energy: -422.077
where: short stacking energy: -164.539
Base-Backbone interact. energy: -0.684
local terms energy: -167.143616
where:
bonds (distance) C4'-P energy: -34.382
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -50.687
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: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -549.495928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.495928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.062164 (E_RNA)
where:
Base-Base interactions energy: -382.285
where: short stacking energy: -141.389
Base-Backbone interact. energy: -0.881
local terms energy: -166.896007
where:
bonds (distance) C4'-P energy: -43.162
bonds (distance) P-C4' energy: -36.097
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -40.833
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: 1, replica: 10
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -691.827794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.827794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.023793 (E_RNA)
where:
Base-Base interactions energy: -482.726
where: short stacking energy: -194.317
Base-Backbone interact. energy: -0.827
local terms energy: -208.470434
where:
bonds (distance) C4'-P energy: -42.207
bonds (distance) P-C4' energy: -38.360
flat angles C4'-P-C4' energy: -46.400
flat angles P-C4'-P energy: -28.867
tors. eta vs tors. theta energy: -52.635
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: 1
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -685.035273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.035273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.256002 (E_RNA)
where:
Base-Base interactions energy: -469.578
where: short stacking energy: -197.321
Base-Backbone interact. energy: 0.102
local terms energy: -215.779500
where:
bonds (distance) C4'-P energy: -41.127
bonds (distance) P-C4' energy: -42.493
flat angles C4'-P-C4' energy: -46.637
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -59.894
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: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -674.447100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.078020 (E_RNA)
where:
Base-Base interactions energy: -462.554
where: short stacking energy: -195.855
Base-Backbone interact. energy: -1.358
local terms energy: -211.165500
where:
bonds (distance) C4'-P energy: -35.969
bonds (distance) P-C4' energy: -42.211
flat angles C4'-P-C4' energy: -45.616
flat angles P-C4'-P energy: -27.884
tors. eta vs tors. theta energy: -59.486
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -662.605448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.295611 (E_RNA)
where:
Base-Base interactions energy: -444.660
where: short stacking energy: -200.643
Base-Backbone interact. energy: -0.369
local terms energy: -218.267175
where:
bonds (distance) C4'-P energy: -46.732
bonds (distance) P-C4' energy: -38.090
flat angles C4'-P-C4' energy: -42.919
flat angles P-C4'-P energy: -29.830
tors. eta vs tors. theta energy: -60.696
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -644.183218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.183218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.400609 (E_RNA)
where:
Base-Base interactions energy: -428.880
where: short stacking energy: -176.685
Base-Backbone interact. energy: 0.618
local terms energy: -216.138285
where:
bonds (distance) C4'-P energy: -43.601
bonds (distance) P-C4' energy: -38.398
flat angles C4'-P-C4' energy: -46.883
flat angles P-C4'-P energy: -31.209
tors. eta vs tors. theta energy: -56.047
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: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -625.573669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.573669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.256929 (E_RNA)
where:
Base-Base interactions energy: -435.142
where: short stacking energy: -179.846
Base-Backbone interact. energy: -0.060
local terms energy: -191.054646
where:
bonds (distance) C4'-P energy: -34.631
bonds (distance) P-C4' energy: -38.846
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -28.857
tors. eta vs tors. theta energy: -57.773
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: 45
Temperature: 1.200000
Total energy: -583.100812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.100812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.562173 (E_RNA)
where:
Base-Base interactions energy: -412.698
where: short stacking energy: -168.462
Base-Backbone interact. energy: -1.238
local terms energy: -169.626224
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -48.126
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: 5
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -581.771383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.779047 (E_RNA)
where:
Base-Base interactions energy: -408.028
where: short stacking energy: -152.160
Base-Backbone interact. energy: -0.524
local terms energy: -174.227066
where:
bonds (distance) C4'-P energy: -32.634
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -44.367
flat angles P-C4'-P energy: -16.082
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -581.615913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.615913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.583817 (E_RNA)
where:
Base-Base interactions energy: -406.162
where: short stacking energy: -158.022
Base-Backbone interact. energy: 0.008
local terms energy: -176.430229
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -38.966
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -43.732
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: 10, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -541.544603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.544603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.231529 (E_RNA)
where:
Base-Base interactions energy: -391.388
where: short stacking energy: -142.586
Base-Backbone interact. energy: -0.428
local terms energy: -151.416010
where:
bonds (distance) C4'-P energy: -27.201
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -39.963
flat angles P-C4'-P energy: -17.363
tors. eta vs tors. theta energy: -38.053
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -689.345937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.345937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.811873 (E_RNA)
where:
Base-Base interactions energy: -477.993
where: short stacking energy: -203.443
Base-Backbone interact. energy: -0.161
local terms energy: -211.657840
where:
bonds (distance) C4'-P energy: -43.068
bonds (distance) P-C4' energy: -31.504
flat angles C4'-P-C4' energy: -46.026
flat angles P-C4'-P energy: -32.564
tors. eta vs tors. theta energy: -58.496
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -689.083352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.083352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.249256 (E_RNA)
where:
Base-Base interactions energy: -481.876
where: short stacking energy: -197.900
Base-Backbone interact. energy: 0.085
local terms energy: -207.457691
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -45.921
flat angles C4'-P-C4' energy: -45.527
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -62.769
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: 9
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -683.467012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.467012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.225862 (E_RNA)
where:
Base-Base interactions energy: -473.801
where: short stacking energy: -195.612
Base-Backbone interact. energy: -0.473
local terms energy: -209.952034
where:
bonds (distance) C4'-P energy: -39.813
bonds (distance) P-C4' energy: -37.493
flat angles C4'-P-C4' energy: -43.822
flat angles P-C4'-P energy: -27.047
tors. eta vs tors. theta energy: -61.777
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: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -659.018805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.018805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.136838 (E_RNA)
where:
Base-Base interactions energy: -450.607
where: short stacking energy: -178.781
Base-Backbone interact. energy: 0.215
local terms energy: -209.744820
where:
bonds (distance) C4'-P energy: -42.331
bonds (distance) P-C4' energy: -42.983
flat angles C4'-P-C4' energy: -40.338
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -57.336
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -653.748211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.748211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.948049 (E_RNA)
where:
Base-Base interactions energy: -447.741
where: short stacking energy: -182.711
Base-Backbone interact. energy: -0.047
local terms energy: -206.159653
where:
bonds (distance) C4'-P energy: -39.572
bonds (distance) P-C4' energy: -37.708
flat angles C4'-P-C4' energy: -39.753
flat angles P-C4'-P energy: -32.474
tors. eta vs tors. theta energy: -56.652
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: 6, replica: 4
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -629.987309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.596418 (E_RNA)
where:
Base-Base interactions energy: -435.247
where: short stacking energy: -184.214
Base-Backbone interact. energy: -1.281
local terms energy: -194.068411
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -33.936
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -29.527
tors. eta vs tors. theta energy: -60.993
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: 46
Temperature: 1.200000
Total energy: -592.385162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.385162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.074731 (E_RNA)
where:
Base-Base interactions energy: -419.481
where: short stacking energy: -176.540
Base-Backbone interact. energy: -0.630
local terms energy: -172.963795
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -40.004
flat angles P-C4'-P energy: -31.028
tors. eta vs tors. theta energy: -47.372
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -596.594164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.594164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.126007 (E_RNA)
where:
Base-Base interactions energy: -411.644
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.461
local terms energy: -185.021528
where:
bonds (distance) C4'-P energy: -39.021
bonds (distance) P-C4' energy: -36.131
flat angles C4'-P-C4' energy: -35.596
flat angles P-C4'-P energy: -27.223
tors. eta vs tors. theta energy: -47.051
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: 7
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -571.756711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.756711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.946953 (E_RNA)
where:
Base-Base interactions energy: -395.086
where: short stacking energy: -154.891
Base-Backbone interact. energy: -0.463
local terms energy: -177.398375
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -38.635
flat angles C4'-P-C4' energy: -37.217
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -44.968
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -578.956517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.956517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.404108 (E_RNA)
where:
Base-Base interactions energy: -420.111
where: short stacking energy: -164.790
Base-Backbone interact. energy: -0.902
local terms energy: -158.390590
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -13.636
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -51.177
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: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -690.211088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.211088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.023760 (E_RNA)
where:
Base-Base interactions energy: -473.287
where: short stacking energy: -203.184
Base-Backbone interact. energy: -0.020
local terms energy: -217.717036
where:
bonds (distance) C4'-P energy: -33.924
bonds (distance) P-C4' energy: -40.135
flat angles C4'-P-C4' energy: -46.572
flat angles P-C4'-P energy: -34.652
tors. eta vs tors. theta energy: -62.435
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -690.161464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.161464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.516880 (E_RNA)
where:
Base-Base interactions energy: -474.262
where: short stacking energy: -193.116
Base-Backbone interact. energy: -0.867
local terms energy: -215.388088
where:
bonds (distance) C4'-P energy: -41.592
bonds (distance) P-C4' energy: -42.031
flat angles C4'-P-C4' energy: -44.262
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -60.606
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -671.818374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.818374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.156855 (E_RNA)
where:
Base-Base interactions energy: -476.839
where: short stacking energy: -196.581
Base-Backbone interact. energy: -0.004
local terms energy: -195.313236
where:
bonds (distance) C4'-P energy: -36.879
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -40.909
flat angles P-C4'-P energy: -31.724
tors. eta vs tors. theta energy: -56.720
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -665.559029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.559029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.072400 (E_RNA)
where:
Base-Base interactions energy: -474.679
where: short stacking energy: -193.721
Base-Backbone interact. energy: -0.340
local terms energy: -191.052898
where:
bonds (distance) C4'-P energy: -32.665
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -37.541
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -64.632
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -641.393107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.393107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.335068 (E_RNA)
where:
Base-Base interactions energy: -452.336
where: short stacking energy: -182.035
Base-Backbone interact. energy: -1.066
local terms energy: -188.932945
where:
bonds (distance) C4'-P energy: -38.594
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -41.982
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -59.296
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -626.573485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.573485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.231175 (E_RNA)
where:
Base-Base interactions energy: -443.792
where: short stacking energy: -184.535
Base-Backbone interact. energy: -0.336
local terms energy: -183.103389
where:
bonds (distance) C4'-P energy: -37.874
bonds (distance) P-C4' energy: -33.336
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -59.229
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -601.693602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.693602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.336859 (E_RNA)
where:
Base-Base interactions energy: -417.971
where: short stacking energy: -175.858
Base-Backbone interact. energy: -1.010
local terms energy: -183.356533
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -38.291
flat angles C4'-P-C4' energy: -36.934
flat angles P-C4'-P energy: -26.711
tors. eta vs tors. theta energy: -55.996
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: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -597.858926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.858926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.643539 (E_RNA)
where:
Base-Base interactions energy: -411.016
where: short stacking energy: -167.656
Base-Backbone interact. energy: -1.817
local terms energy: -185.811039
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -36.298
flat angles C4'-P-C4' energy: -40.316
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -577.474845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.474845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.421384 (E_RNA)
where:
Base-Base interactions energy: -412.157
where: short stacking energy: -171.964
Base-Backbone interact. energy: -2.071
local terms energy: -164.193381
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -39.961
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -574.279147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.465212 (E_RNA)
where:
Base-Base interactions energy: -400.015
where: short stacking energy: -170.316
Base-Backbone interact. energy: -0.362
local terms energy: -175.088120
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -34.394
flat angles C4'-P-C4' energy: -39.612
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -47.304
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: 1, replica: 1
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -696.190119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.190119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.337626 (E_RNA)
where:
Base-Base interactions energy: -479.853
where: short stacking energy: -201.248
Base-Backbone interact. energy: -0.163
local terms energy: -216.321953
where:
bonds (distance) C4'-P energy: -41.065
bonds (distance) P-C4' energy: -41.736
flat angles C4'-P-C4' energy: -48.224
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -58.830
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -705.994409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.994409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.340632 (E_RNA)
where:
Base-Base interactions energy: -493.223
where: short stacking energy: -208.878
Base-Backbone interact. energy: 0.249
local terms energy: -213.366166
where:
bonds (distance) C4'-P energy: -40.520
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -46.831
flat angles P-C4'-P energy: -29.026
tors. eta vs tors. theta energy: -63.984
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: 3, replica: 10
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -680.783720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.783720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.070649 (E_RNA)
where:
Base-Base interactions energy: -467.096
where: short stacking energy: -197.459
Base-Backbone interact. energy: -0.775
local terms energy: -213.199731
where:
bonds (distance) C4'-P energy: -37.220
bonds (distance) P-C4' energy: -40.132
flat angles C4'-P-C4' energy: -41.604
flat angles P-C4'-P energy: -32.051
tors. eta vs tors. theta energy: -62.193
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -654.778902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.778902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.030506 (E_RNA)
where:
Base-Base interactions energy: -457.990
where: short stacking energy: -182.470
Base-Backbone interact. energy: -0.670
local terms energy: -196.370224
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -35.623
flat angles C4'-P-C4' energy: -45.338
flat angles P-C4'-P energy: -28.041
tors. eta vs tors. theta energy: -54.766
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -653.573948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.573948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.326279 (E_RNA)
where:
Base-Base interactions energy: -455.262
where: short stacking energy: -182.582
Base-Backbone interact. energy: -0.404
local terms energy: -198.660174
where:
bonds (distance) C4'-P energy: -33.122
bonds (distance) P-C4' energy: -47.361
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -27.600
tors. eta vs tors. theta energy: -57.484
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -649.285944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.285944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.941061 (E_RNA)
where:
Base-Base interactions energy: -452.648
where: short stacking energy: -192.183
Base-Backbone interact. energy: -0.858
local terms energy: -196.434844
where:
bonds (distance) C4'-P energy: -39.682
bonds (distance) P-C4' energy: -31.984
flat angles C4'-P-C4' energy: -37.136
flat angles P-C4'-P energy: -29.232
tors. eta vs tors. theta energy: -58.402
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -617.150406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.150406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.835097 (E_RNA)
where:
Base-Base interactions energy: -433.251
where: short stacking energy: -170.601
Base-Backbone interact. energy: -0.567
local terms energy: -184.017530
where:
bonds (distance) C4'-P energy: -33.991
bonds (distance) P-C4' energy: -39.333
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -27.229
tors. eta vs tors. theta energy: -50.683
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -583.523767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.523767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.405848 (E_RNA)
where:
Base-Base interactions energy: -408.525
where: short stacking energy: -160.974
Base-Backbone interact. energy: -0.684
local terms energy: -175.196747
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -44.912
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -46.555
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: 9, replica: 6
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -590.685316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.685316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.808468 (E_RNA)
where:
Base-Base interactions energy: -424.526
where: short stacking energy: -180.299
Base-Backbone interact. energy: 2.152
local terms energy: -169.434872
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -37.694
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -56.448
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -592.720017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.720017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.687910 (E_RNA)
where:
Base-Base interactions energy: -408.607
where: short stacking energy: -170.051
Base-Backbone interact. energy: 0.461
local terms energy: -185.541585
where:
bonds (distance) C4'-P energy: -35.608
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -41.311
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -49.047
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: 49
Temperature: 0.900000
Total energy: -697.235089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.638483 (E_RNA)
where:
Base-Base interactions energy: -478.701
where: short stacking energy: -210.104
Base-Backbone interact. energy: -1.603
local terms energy: -217.335055
where:
bonds (distance) C4'-P energy: -34.912
bonds (distance) P-C4' energy: -38.921
flat angles C4'-P-C4' energy: -47.757
flat angles P-C4'-P energy: -33.311
tors. eta vs tors. theta energy: -62.435
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -689.028297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.028297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.728879 (E_RNA)
where:
Base-Base interactions energy: -467.339
where: short stacking energy: -193.101
Base-Backbone interact. energy: -0.155
local terms energy: -222.235115
where:
bonds (distance) C4'-P energy: -46.525
bonds (distance) P-C4' energy: -42.255
flat angles C4'-P-C4' energy: -41.767
flat angles P-C4'-P energy: -34.395
tors. eta vs tors. theta energy: -57.292
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: 9
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -683.974596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.974596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.560849 (E_RNA)
where:
Base-Base interactions energy: -462.990
where: short stacking energy: -182.362
Base-Backbone interact. energy: 0.431
local terms energy: -222.001808
where:
bonds (distance) C4'-P energy: -41.913
bonds (distance) P-C4' energy: -42.444
flat angles C4'-P-C4' energy: -48.985
flat angles P-C4'-P energy: -32.358
tors. eta vs tors. theta energy: -56.303
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -646.476261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.476261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.934313 (E_RNA)
where:
Base-Base interactions energy: -442.721
where: short stacking energy: -186.473
Base-Backbone interact. energy: 2.206
local terms energy: -206.419397
where:
bonds (distance) C4'-P energy: -39.874
bonds (distance) P-C4' energy: -41.411
flat angles C4'-P-C4' energy: -45.513
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -53.205
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: 3
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -647.543259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.884039 (E_RNA)
where:
Base-Base interactions energy: -452.669
where: short stacking energy: -177.794
Base-Backbone interact. energy: -1.051
local terms energy: -194.163682
where:
bonds (distance) C4'-P energy: -38.983
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -39.682
flat angles P-C4'-P energy: -33.532
tors. eta vs tors. theta energy: -52.755
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -622.747912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.747912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.373891 (E_RNA)
where:
Base-Base interactions energy: -437.177
where: short stacking energy: -175.656
Base-Backbone interact. energy: -0.236
local terms energy: -185.960446
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -32.735
flat angles C4'-P-C4' energy: -42.121
flat angles P-C4'-P energy: -30.608
tors. eta vs tors. theta energy: -52.640
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -615.068309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.068309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.905467 (E_RNA)
where:
Base-Base interactions energy: -418.208
where: short stacking energy: -179.062
Base-Backbone interact. energy: -0.292
local terms energy: -197.405021
where:
bonds (distance) C4'-P energy: -37.291
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -42.237
flat angles P-C4'-P energy: -32.725
tors. eta vs tors. theta energy: -52.624
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: 8, replica: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -602.259008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.956712 (E_RNA)
where:
Base-Base interactions energy: -403.714
where: short stacking energy: -162.337
Base-Backbone interact. energy: -0.553
local terms energy: -198.689888
where:
bonds (distance) C4'-P energy: -33.001
bonds (distance) P-C4' energy: -39.441
flat angles C4'-P-C4' energy: -46.416
flat angles P-C4'-P energy: -30.361
tors. eta vs tors. theta energy: -49.471
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: 9, replica: 6
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -574.454831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.454831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.535312 (E_RNA)
where:
Base-Base interactions energy: -399.602
where: short stacking energy: -156.362
Base-Backbone interact. energy: -0.527
local terms energy: -175.405547
where:
bonds (distance) C4'-P energy: -34.891
bonds (distance) P-C4' energy: -36.466
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -47.053
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -571.985192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.407863 (E_RNA)
where:
Base-Base interactions energy: -399.521
where: short stacking energy: -157.292
Base-Backbone interact. energy: -0.347
local terms energy: -172.539783
where:
bonds (distance) C4'-P energy: -38.052
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -35.239
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -44.344
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: 10
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -689.661770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.661770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.073290 (E_RNA)
where:
Base-Base interactions energy: -475.359
where: short stacking energy: -206.615
Base-Backbone interact. energy: 0.065
local terms energy: -214.779462
where:
bonds (distance) C4'-P energy: -39.057
bonds (distance) P-C4' energy: -41.592
flat angles C4'-P-C4' energy: -44.569
flat angles P-C4'-P energy: -30.695
tors. eta vs tors. theta energy: -58.866
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: 50
Temperature: 0.950000
Total energy: -683.569431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.918320 (E_RNA)
where:
Base-Base interactions energy: -473.853
where: short stacking energy: -198.465
Base-Backbone interact. energy: 0.103
local terms energy: -210.169098
where:
bonds (distance) C4'-P energy: -41.405
bonds (distance) P-C4' energy: -43.829
flat angles C4'-P-C4' energy: -40.464
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -62.181
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -690.947948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.947948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.276354 (E_RNA)
where:
Base-Base interactions energy: -484.715
where: short stacking energy: -197.406
Base-Backbone interact. energy: -0.341
local terms energy: -206.220820
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -40.073
flat angles C4'-P-C4' energy: -45.232
flat angles P-C4'-P energy: -28.257
tors. eta vs tors. theta energy: -61.315
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -663.936018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.936018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.261792 (E_RNA)
where:
Base-Base interactions energy: -451.627
where: short stacking energy: -182.320
Base-Backbone interact. energy: -0.829
local terms energy: -211.806166
where:
bonds (distance) C4'-P energy: -45.527
bonds (distance) P-C4' energy: -37.779
flat angles C4'-P-C4' energy: -40.522
flat angles P-C4'-P energy: -31.200
tors. eta vs tors. theta energy: -56.778
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: 8
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -643.172021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.555234 (E_RNA)
where:
Base-Base interactions energy: -440.888
where: short stacking energy: -182.687
Base-Backbone interact. energy: -0.565
local terms energy: -202.101393
where:
bonds (distance) C4'-P energy: -40.390
bonds (distance) P-C4' energy: -35.099
flat angles C4'-P-C4' energy: -45.839
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -56.565
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: 3
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -631.193579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.193579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.088599 (E_RNA)
where:
Base-Base interactions energy: -435.773
where: short stacking energy: -187.211
Base-Backbone interact. energy: -0.082
local terms energy: -197.233745
where:
bonds (distance) C4'-P energy: -35.141
bonds (distance) P-C4' energy: -37.097
flat angles C4'-P-C4' energy: -40.560
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -57.526
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -627.966422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.966422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.701498 (E_RNA)
where:
Base-Base interactions energy: -446.343
where: short stacking energy: -173.265
Base-Backbone interact. energy: -0.088
local terms energy: -182.269848
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -40.237
flat angles C4'-P-C4' energy: -39.350
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -585.135259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.135259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.912349 (E_RNA)
where:
Base-Base interactions energy: -408.221
where: short stacking energy: -168.198
Base-Backbone interact. energy: -0.182
local terms energy: -177.509012
where:
bonds (distance) C4'-P energy: -35.769
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -41.823
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -46.301
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: 9, replica: 5
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -591.359636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.329029 (E_RNA)
where:
Base-Base interactions energy: -420.462
where: short stacking energy: -171.341
Base-Backbone interact. energy: -0.458
local terms energy: -171.408687
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -37.504
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -47.883
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: 10, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -562.326940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.326940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.788288 (E_RNA)
where:
Base-Base interactions energy: -408.607
where: short stacking energy: -161.005
Base-Backbone interact. energy: -0.841
local terms energy: -153.340249
where:
bonds (distance) C4'-P energy: -24.695
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -29.874
tors. eta vs tors. theta energy: -47.322
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: 10
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -691.835620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.835620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.343856 (E_RNA)
where:
Base-Base interactions energy: -470.271
where: short stacking energy: -186.193
Base-Backbone interact. energy: -0.585
local terms energy: -221.488546
where:
bonds (distance) C4'-P energy: -43.359
bonds (distance) P-C4' energy: -42.979
flat angles C4'-P-C4' energy: -44.515
flat angles P-C4'-P energy: -33.726
tors. eta vs tors. theta energy: -56.910
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: 9
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -708.113799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.113799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.752698 (E_RNA)
where:
Base-Base interactions energy: -487.410
where: short stacking energy: -198.323
Base-Backbone interact. energy: -1.761
local terms energy: -219.582019
where:
bonds (distance) C4'-P energy: -40.148
bonds (distance) P-C4' energy: -40.951
flat angles C4'-P-C4' energy: -44.914
flat angles P-C4'-P energy: -32.121
tors. eta vs tors. theta energy: -61.448
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: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -684.353501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.353501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.857846 (E_RNA)
where:
Base-Base interactions energy: -474.753
where: short stacking energy: -199.322
Base-Backbone interact. energy: -1.153
local terms energy: -208.951896
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -39.805
flat angles C4'-P-C4' energy: -44.415
flat angles P-C4'-P energy: -30.923
tors. eta vs tors. theta energy: -62.419
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -675.071099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.071099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.410852 (E_RNA)
where:
Base-Base interactions energy: -477.038
where: short stacking energy: -191.664
Base-Backbone interact. energy: -1.016
local terms energy: -197.357611
where:
bonds (distance) C4'-P energy: -35.381
bonds (distance) P-C4' energy: -37.637
flat angles C4'-P-C4' energy: -39.752
flat angles P-C4'-P energy: -29.339
tors. eta vs tors. theta energy: -55.248
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: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -650.698648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.698648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.952567 (E_RNA)
where:
Base-Base interactions energy: -468.105
where: short stacking energy: -183.223
Base-Backbone interact. energy: -0.262
local terms energy: -183.585662
where:
bonds (distance) C4'-P energy: -35.694
bonds (distance) P-C4' energy: -36.331
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -54.046
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: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -640.407193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.407193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.384635 (E_RNA)
where:
Base-Base interactions energy: -433.012
where: short stacking energy: -173.037
Base-Backbone interact. energy: -0.265
local terms energy: -208.107601
where:
bonds (distance) C4'-P energy: -43.221
bonds (distance) P-C4' energy: -44.083
flat angles C4'-P-C4' energy: -41.514
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -55.018
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: 7, replica: 7
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -607.419101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.419101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.121587 (E_RNA)
where:
Base-Base interactions energy: -414.828
where: short stacking energy: -162.126
Base-Backbone interact. energy: -0.609
local terms energy: -192.684458
where:
bonds (distance) C4'-P energy: -39.061
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -37.272
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -55.530
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -608.609738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.833004 (E_RNA)
where:
Base-Base interactions energy: -416.544
where: short stacking energy: -177.423
Base-Backbone interact. energy: -0.968
local terms energy: -192.320780
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -45.840
flat angles P-C4'-P energy: -28.886
tors. eta vs tors. theta energy: -55.539
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -592.757192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.757192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.501640 (E_RNA)
where:
Base-Base interactions energy: -409.361
where: short stacking energy: -168.754
Base-Backbone interact. energy: -0.113
local terms energy: -184.027488
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -36.302
flat angles C4'-P-C4' energy: -43.895
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -46.336
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: 10, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -572.992181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.992181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.329931 (E_RNA)
where:
Base-Base interactions energy: -400.008
where: short stacking energy: -161.910
Base-Backbone interact. energy: -0.240
local terms energy: -175.082305
where:
bonds (distance) C4'-P energy: -34.503
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -44.043
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -49.550
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -700.320314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.320314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.570559 (E_RNA)
where:
Base-Base interactions energy: -492.774
where: short stacking energy: -180.208
Base-Backbone interact. energy: -1.447
local terms energy: -206.349822
where:
bonds (distance) C4'-P energy: -41.511
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -47.250
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -55.429
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: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -685.098134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.098134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.362838 (E_RNA)
where:
Base-Base interactions energy: -470.904
where: short stacking energy: -187.174
Base-Backbone interact. energy: -1.076
local terms energy: -213.383365
where:
bonds (distance) C4'-P energy: -35.673
bonds (distance) P-C4' energy: -43.068
flat angles C4'-P-C4' energy: -41.856
flat angles P-C4'-P energy: -32.156
tors. eta vs tors. theta energy: -60.630
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: 8
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -667.815325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.311423 (E_RNA)
where:
Base-Base interactions energy: -467.066
where: short stacking energy: -184.397
Base-Backbone interact. energy: -0.114
local terms energy: -201.132096
where:
bonds (distance) C4'-P energy: -41.583
bonds (distance) P-C4' energy: -33.717
flat angles C4'-P-C4' energy: -42.168
flat angles P-C4'-P energy: -30.191
tors. eta vs tors. theta energy: -53.474
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: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -681.522991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.891077 (E_RNA)
where:
Base-Base interactions energy: -475.367
where: short stacking energy: -189.355
Base-Backbone interact. energy: 1.138
local terms energy: -207.661667
where:
bonds (distance) C4'-P energy: -43.458
bonds (distance) P-C4' energy: -37.302
flat angles C4'-P-C4' energy: -49.080
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -55.670
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: 3
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -652.714857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.714857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.344764 (E_RNA)
where:
Base-Base interactions energy: -456.234
where: short stacking energy: -180.778
Base-Backbone interact. energy: 0.412
local terms energy: -197.522895
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -36.778
flat angles C4'-P-C4' energy: -45.608
flat angles P-C4'-P energy: -30.929
tors. eta vs tors. theta energy: -58.614
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: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -667.391078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.391078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.794755 (E_RNA)
where:
Base-Base interactions energy: -458.710
where: short stacking energy: -192.023
Base-Backbone interact. energy: -1.459
local terms energy: -207.624918
where:
bonds (distance) C4'-P energy: -38.809
bonds (distance) P-C4' energy: -45.753
flat angles C4'-P-C4' energy: -40.616
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -61.682
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: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -594.370443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.890870 (E_RNA)
where:
Base-Base interactions energy: -423.393
where: short stacking energy: -169.578
Base-Backbone interact. energy: -0.022
local terms energy: -172.475150
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -51.363
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -623.866505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.866505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.612468 (E_RNA)
where:
Base-Base interactions energy: -435.179
where: short stacking energy: -170.353
Base-Backbone interact. energy: -0.929
local terms energy: -188.504261
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -38.917
flat angles P-C4'-P energy: -32.122
tors. eta vs tors. theta energy: -52.512
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: 9, replica: 4
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -617.596855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.596855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.056043 (E_RNA)
where:
Base-Base interactions energy: -427.905
where: short stacking energy: -174.056
Base-Backbone interact. energy: -0.110
local terms energy: -190.040814
where:
bonds (distance) C4'-P energy: -33.244
bonds (distance) P-C4' energy: -34.706
flat angles C4'-P-C4' energy: -41.793
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -55.747
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: 10, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -577.336501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.635742 (E_RNA)
where:
Base-Base interactions energy: -408.380
where: short stacking energy: -158.108
Base-Backbone interact. energy: -0.764
local terms energy: -168.492047
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -29.084
tors. eta vs tors. theta energy: -49.998
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: 1, replica: 9
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -712.014118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.014118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.293808 (E_RNA)
where:
Base-Base interactions energy: -506.031
where: short stacking energy: -182.925
Base-Backbone interact. energy: -0.192
local terms energy: -206.071262
where:
bonds (distance) C4'-P energy: -35.193
bonds (distance) P-C4' energy: -41.956
flat angles C4'-P-C4' energy: -45.604
flat angles P-C4'-P energy: -26.940
tors. eta vs tors. theta energy: -56.378
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: 8
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -694.690855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.690855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.841800 (E_RNA)
where:
Base-Base interactions energy: -475.886
where: short stacking energy: -190.678
Base-Backbone interact. energy: 0.974
local terms energy: -219.929661
where:
bonds (distance) C4'-P energy: -41.740
bonds (distance) P-C4' energy: -37.746
flat angles C4'-P-C4' energy: -47.042
flat angles P-C4'-P energy: -36.085
tors. eta vs tors. theta energy: -57.317
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: 3, replica: 10
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -669.268216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.268216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.647324 (E_RNA)
where:
Base-Base interactions energy: -456.238
where: short stacking energy: -198.112
Base-Backbone interact. energy: -0.227
local terms energy: -213.182522
where:
bonds (distance) C4'-P energy: -41.564
bonds (distance) P-C4' energy: -40.661
flat angles C4'-P-C4' energy: -40.651
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -63.847
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: 53
Temperature: 1.050000
Total energy: -652.334918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.334918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.707374 (E_RNA)
where:
Base-Base interactions energy: -445.346
where: short stacking energy: -183.313
Base-Backbone interact. energy: -1.531
local terms energy: -205.830461
where:
bonds (distance) C4'-P energy: -39.336
bonds (distance) P-C4' energy: -39.758
flat angles C4'-P-C4' energy: -37.175
flat angles P-C4'-P energy: -31.759
tors. eta vs tors. theta energy: -57.803
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: 5, replica: 3
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -655.306489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.306489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.827676 (E_RNA)
where:
Base-Base interactions energy: -450.942
where: short stacking energy: -190.161
Base-Backbone interact. energy: -0.867
local terms energy: -204.018539
where:
bonds (distance) C4'-P energy: -40.499
bonds (distance) P-C4' energy: -36.487
flat angles C4'-P-C4' energy: -47.224
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -56.445
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: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -633.866244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.785601 (E_RNA)
where:
Base-Base interactions energy: -446.043
where: short stacking energy: -185.785
Base-Backbone interact. energy: -0.232
local terms energy: -188.510017
where:
bonds (distance) C4'-P energy: -37.515
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -37.841
flat angles P-C4'-P energy: -29.196
tors. eta vs tors. theta energy: -53.928
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: 5
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -621.801268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.801268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.760448 (E_RNA)
where:
Base-Base interactions energy: -429.602
where: short stacking energy: -178.029
Base-Backbone interact. energy: 1.065
local terms energy: -194.223714
where:
bonds (distance) C4'-P energy: -39.058
bonds (distance) P-C4' energy: -32.827
flat angles C4'-P-C4' energy: -37.625
flat angles P-C4'-P energy: -30.165
tors. eta vs tors. theta energy: -54.548
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: 8, replica: 4
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -615.251607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.251607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.490590 (E_RNA)
where:
Base-Base interactions energy: -430.664
where: short stacking energy: -175.165
Base-Backbone interact. energy: 1.455
local terms energy: -186.282028
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -34.281
flat angles C4'-P-C4' energy: -45.502
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -52.496
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: 9, replica: 7
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -583.613116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.613116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.201794 (E_RNA)
where:
Base-Base interactions energy: -418.178
where: short stacking energy: -163.500
Base-Backbone interact. energy: -0.361
local terms energy: -165.662424
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -565.993522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.993522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.698271 (E_RNA)
where:
Base-Base interactions energy: -397.917
where: short stacking energy: -163.695
Base-Backbone interact. energy: -0.366
local terms energy: -168.415550
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -36.814
flat angles C4'-P-C4' energy: -35.720
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -50.905
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: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -720.046712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.185687 (E_RNA)
where:
Base-Base interactions energy: -504.579
where: short stacking energy: -196.317
Base-Backbone interact. energy: -0.343
local terms energy: -215.263594
where:
bonds (distance) C4'-P energy: -36.991
bonds (distance) P-C4' energy: -43.823
flat angles C4'-P-C4' energy: -44.388
flat angles P-C4'-P energy: -31.835
tors. eta vs tors. theta energy: -58.226
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -688.127481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.127481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.828794 (E_RNA)
where:
Base-Base interactions energy: -479.414
where: short stacking energy: -206.766
Base-Backbone interact. energy: 0.430
local terms energy: -209.845102
where:
bonds (distance) C4'-P energy: -32.379
bonds (distance) P-C4' energy: -44.266
flat angles C4'-P-C4' energy: -44.511
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -61.493
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: 54
Temperature: 1.000000
Total energy: -684.984492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.984492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.241257 (E_RNA)
where:
Base-Base interactions energy: -468.810
where: short stacking energy: -199.886
Base-Backbone interact. energy: -0.354
local terms energy: -216.077306
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -44.128
flat angles C4'-P-C4' energy: -41.046
flat angles P-C4'-P energy: -34.872
tors. eta vs tors. theta energy: -60.667
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: 10
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -652.817320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.817320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.220649 (E_RNA)
where:
Base-Base interactions energy: -455.288
where: short stacking energy: -196.720
Base-Backbone interact. energy: -0.479
local terms energy: -197.453068
where:
bonds (distance) C4'-P energy: -38.567
bonds (distance) P-C4' energy: -42.828
flat angles C4'-P-C4' energy: -40.393
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -59.849
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -650.043601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.043601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.720130 (E_RNA)
where:
Base-Base interactions energy: -464.876
where: short stacking energy: -179.635
Base-Backbone interact. energy: -0.804
local terms energy: -185.040083
where:
bonds (distance) C4'-P energy: -34.669
bonds (distance) P-C4' energy: -37.486
flat angles C4'-P-C4' energy: -35.609
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -54.300
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -638.923482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.923482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.548422 (E_RNA)
where:
Base-Base interactions energy: -455.125
where: short stacking energy: -186.792
Base-Backbone interact. energy: -0.180
local terms energy: -184.243490
where:
bonds (distance) C4'-P energy: -32.793
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -38.058
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -57.838
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -612.305505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.305505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.550093 (E_RNA)
where:
Base-Base interactions energy: -419.657
where: short stacking energy: -173.408
Base-Backbone interact. energy: -0.073
local terms energy: -192.819549
where:
bonds (distance) C4'-P energy: -34.206
bonds (distance) P-C4' energy: -39.999
flat angles C4'-P-C4' energy: -35.125
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -55.843
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -594.200029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.200029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.967513 (E_RNA)
where:
Base-Base interactions energy: -415.459
where: short stacking energy: -164.571
Base-Backbone interact. energy: -0.016
local terms energy: -179.493130
where:
bonds (distance) C4'-P energy: -38.599
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -36.870
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -50.367
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -590.638059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.638059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.299066 (E_RNA)
where:
Base-Base interactions energy: -416.685
where: short stacking energy: -162.616
Base-Backbone interact. energy: 0.106
local terms energy: -174.720162
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -34.356
flat angles C4'-P-C4' energy: -36.616
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -53.247
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: 10, replica: 7
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -566.854680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.854680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.012398 (E_RNA)
where:
Base-Base interactions energy: -385.248
where: short stacking energy: -146.864
Base-Backbone interact. energy: -0.689
local terms energy: -182.075485
where:
bonds (distance) C4'-P energy: -35.657
bonds (distance) P-C4' energy: -38.036
flat angles C4'-P-C4' energy: -38.180
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -52.628
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: 1, replica: 9
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -712.223623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.573673 (E_RNA)
where:
Base-Base interactions energy: -504.040
where: short stacking energy: -197.183
Base-Backbone interact. energy: 0.712
local terms energy: -209.245471
where:
bonds (distance) C4'-P energy: -46.430
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -44.493
flat angles P-C4'-P energy: -29.953
tors. eta vs tors. theta energy: -57.426
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -688.460268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.460268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.869062 (E_RNA)
where:
Base-Base interactions energy: -468.034
where: short stacking energy: -197.779
Base-Backbone interact. energy: -2.211
local terms energy: -218.623847
where:
bonds (distance) C4'-P energy: -37.044
bonds (distance) P-C4' energy: -43.783
flat angles C4'-P-C4' energy: -46.619
flat angles P-C4'-P energy: -30.543
tors. eta vs tors. theta energy: -60.636
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -680.490506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.490506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.878522 (E_RNA)
where:
Base-Base interactions energy: -465.833
where: short stacking energy: -192.950
Base-Backbone interact. energy: 1.168
local terms energy: -216.213535
where:
bonds (distance) C4'-P energy: -40.807
bonds (distance) P-C4' energy: -43.579
flat angles C4'-P-C4' energy: -45.458
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -60.193
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: 3
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -676.099109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.099109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.525884 (E_RNA)
where:
Base-Base interactions energy: -461.313
where: short stacking energy: -198.479
Base-Backbone interact. energy: -0.751
local terms energy: -214.462301
where:
bonds (distance) C4'-P energy: -36.048
bonds (distance) P-C4' energy: -34.591
flat angles C4'-P-C4' energy: -43.524
flat angles P-C4'-P energy: -34.705
tors. eta vs tors. theta energy: -65.595
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: 5, replica: 10
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -645.595009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.595009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.821902 (E_RNA)
where:
Base-Base interactions energy: -441.605
where: short stacking energy: -188.557
Base-Backbone interact. energy: -0.692
local terms energy: -203.524706
where:
bonds (distance) C4'-P energy: -40.006
bonds (distance) P-C4' energy: -41.350
flat angles C4'-P-C4' energy: -44.146
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -57.705
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -639.479959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.479959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.996095 (E_RNA)
where:
Base-Base interactions energy: -442.378
where: short stacking energy: -176.297
Base-Backbone interact. energy: -0.789
local terms energy: -196.829014
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -39.314
flat angles C4'-P-C4' energy: -41.411
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -57.116
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: 7, replica: 2
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -613.590383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.590383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.190191 (E_RNA)
where:
Base-Base interactions energy: -439.095
where: short stacking energy: -166.108
Base-Backbone interact. energy: 0.881
local terms energy: -176.976856
where:
bonds (distance) C4'-P energy: -25.181
bonds (distance) P-C4' energy: -41.985
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -49.358
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -602.598669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.272724 (E_RNA)
where:
Base-Base interactions energy: -432.029
where: short stacking energy: -180.586
Base-Backbone interact. energy: -0.242
local terms energy: -171.001858
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -36.480
flat angles P-C4'-P energy: -26.543
tors. eta vs tors. theta energy: -51.203
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -580.845075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.845075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.471279 (E_RNA)
where:
Base-Base interactions energy: -405.950
where: short stacking energy: -166.612
Base-Backbone interact. energy: 2.054
local terms energy: -177.575163
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -31.446
tors. eta vs tors. theta energy: -49.032
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: 7
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -563.965818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.965818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.157303 (E_RNA)
where:
Base-Base interactions energy: -395.745
where: short stacking energy: -157.280
Base-Backbone interact. energy: 2.119
local terms energy: -171.531899
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -33.939
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -27.122
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -708.552583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.552583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.920446 (E_RNA)
where:
Base-Base interactions energy: -494.994
where: short stacking energy: -196.601
Base-Backbone interact. energy: 1.456
local terms energy: -215.382379
where:
bonds (distance) C4'-P energy: -40.993
bonds (distance) P-C4' energy: -46.657
flat angles C4'-P-C4' energy: -42.594
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -60.009
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -684.996744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.996744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.266715 (E_RNA)
where:
Base-Base interactions energy: -475.321
where: short stacking energy: -191.528
Base-Backbone interact. energy: -0.414
local terms energy: -209.531827
where:
bonds (distance) C4'-P energy: -36.900
bonds (distance) P-C4' energy: -40.091
flat angles C4'-P-C4' energy: -38.950
flat angles P-C4'-P energy: -32.069
tors. eta vs tors. theta energy: -61.522
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: 8
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -675.509533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.509533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.758102 (E_RNA)
where:
Base-Base interactions energy: -464.712
where: short stacking energy: -189.880
Base-Backbone interact. energy: -0.980
local terms energy: -210.066354
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -39.305
flat angles C4'-P-C4' energy: -46.341
flat angles P-C4'-P energy: -37.271
tors. eta vs tors. theta energy: -59.253
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: 56
Temperature: 1.050000
Total energy: -670.838190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.838190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.292009 (E_RNA)
where:
Base-Base interactions energy: -461.268
where: short stacking energy: -194.015
Base-Backbone interact. energy: -0.404
local terms energy: -209.619796
where:
bonds (distance) C4'-P energy: -42.216
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -44.540
flat angles P-C4'-P energy: -30.532
tors. eta vs tors. theta energy: -61.323
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: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -625.475445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.475445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.405030 (E_RNA)
where:
Base-Base interactions energy: -439.235
where: short stacking energy: -173.082
Base-Backbone interact. energy: -0.380
local terms energy: -186.790806
where:
bonds (distance) C4'-P energy: -35.472
bonds (distance) P-C4' energy: -33.811
flat angles C4'-P-C4' energy: -46.932
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -49.106
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -635.714421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.714421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.329151 (E_RNA)
where:
Base-Base interactions energy: -433.338
where: short stacking energy: -177.642
Base-Backbone interact. energy: -0.208
local terms energy: -202.783679
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -42.159
flat angles C4'-P-C4' energy: -47.273
flat angles P-C4'-P energy: -28.303
tors. eta vs tors. theta energy: -56.300
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: 56
Temperature: 1.200000
Total energy: -616.055270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.055270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.777580 (E_RNA)
where:
Base-Base interactions energy: -441.567
where: short stacking energy: -177.658
Base-Backbone interact. energy: 0.711
local terms energy: -175.921668
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -42.713
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -53.393
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: 8, replica: 2
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -608.705492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.705492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.668590 (E_RNA)
where:
Base-Base interactions energy: -426.721
where: short stacking energy: -162.822
Base-Backbone interact. energy: -0.830
local terms energy: -182.117647
where:
bonds (distance) C4'-P energy: -21.231
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -42.727
flat angles P-C4'-P energy: -30.343
tors. eta vs tors. theta energy: -55.731
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: 9, replica: 6
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -590.728374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.728374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.930596 (E_RNA)
where:
Base-Base interactions energy: -407.155
where: short stacking energy: -168.347
Base-Backbone interact. energy: -0.299
local terms energy: -187.475807
where:
bonds (distance) C4'-P energy: -36.313
bonds (distance) P-C4' energy: -36.477
flat angles C4'-P-C4' energy: -37.629
flat angles P-C4'-P energy: -27.660
tors. eta vs tors. theta energy: -49.398
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -555.976513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.976513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.577195 (E_RNA)
where:
Base-Base interactions energy: -378.247
where: short stacking energy: -139.545
Base-Backbone interact. energy: -0.306
local terms energy: -178.024123
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -38.529
flat angles C4'-P-C4' energy: -38.220
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -45.478
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: 1, replica: 9
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -710.747662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.747662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.054132 (E_RNA)
where:
Base-Base interactions energy: -492.111
where: short stacking energy: -183.840
Base-Backbone interact. energy: 0.235
local terms energy: -219.177734
where:
bonds (distance) C4'-P energy: -37.939
bonds (distance) P-C4' energy: -38.025
flat angles C4'-P-C4' energy: -49.361
flat angles P-C4'-P energy: -30.789
tors. eta vs tors. theta energy: -63.063
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -686.962731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.962731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.423634 (E_RNA)
where:
Base-Base interactions energy: -468.519
where: short stacking energy: -210.646
Base-Backbone interact. energy: -0.953
local terms energy: -217.951830
where:
bonds (distance) C4'-P energy: -42.705
bonds (distance) P-C4' energy: -36.959
flat angles C4'-P-C4' energy: -42.949
flat angles P-C4'-P energy: -32.581
tors. eta vs tors. theta energy: -62.758
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -669.930978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.930978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.497168 (E_RNA)
where:
Base-Base interactions energy: -457.048
where: short stacking energy: -188.320
Base-Backbone interact. energy: -0.383
local terms energy: -213.065388
where:
bonds (distance) C4'-P energy: -35.328
bonds (distance) P-C4' energy: -37.342
flat angles C4'-P-C4' energy: -45.147
flat angles P-C4'-P energy: -36.357
tors. eta vs tors. theta energy: -58.893
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -668.918766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.918766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.091880 (E_RNA)
where:
Base-Base interactions energy: -449.547
where: short stacking energy: -181.977
Base-Backbone interact. energy: -0.680
local terms energy: -218.865183
where:
bonds (distance) C4'-P energy: -44.924
bonds (distance) P-C4' energy: -46.723
flat angles C4'-P-C4' energy: -42.921
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -57.321
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: 57
Temperature: 1.100000
Total energy: -646.927149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.927149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.234548 (E_RNA)
where:
Base-Base interactions energy: -457.343
where: short stacking energy: -178.290
Base-Backbone interact. energy: -0.908
local terms energy: -188.983705
where:
bonds (distance) C4'-P energy: -33.723
bonds (distance) P-C4' energy: -43.441
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -47.304
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: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -630.105453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.105453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.973616 (E_RNA)
where:
Base-Base interactions energy: -449.481
where: short stacking energy: -177.374
Base-Backbone interact. energy: 1.451
local terms energy: -182.943432
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -35.599
flat angles C4'-P-C4' energy: -44.685
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -617.927722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.927722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.794779 (E_RNA)
where:
Base-Base interactions energy: -439.461
where: short stacking energy: -169.931
Base-Backbone interact. energy: -0.510
local terms energy: -178.823065
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -36.889
flat angles P-C4'-P energy: -31.040
tors. eta vs tors. theta energy: -57.959
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -606.618487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.618487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.382032 (E_RNA)
where:
Base-Base interactions energy: -436.440
where: short stacking energy: -174.164
Base-Backbone interact. energy: -0.168
local terms energy: -170.773448
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -29.876
flat angles P-C4'-P energy: -32.492
tors. eta vs tors. theta energy: -55.120
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: 9, replica: 6
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -597.598839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.598839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.098187 (E_RNA)
where:
Base-Base interactions energy: -418.468
where: short stacking energy: -161.552
Base-Backbone interact. energy: 1.861
local terms energy: -181.492006
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -38.564
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -52.968
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: 7
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -588.318420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.318420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.794733 (E_RNA)
where:
Base-Base interactions energy: -407.248
where: short stacking energy: -158.670
Base-Backbone interact. energy: -1.282
local terms energy: -180.264180
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -36.432
flat angles C4'-P-C4' energy: -37.865
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -51.169
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: 1, replica: 9
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -714.373953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.373953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.349489 (E_RNA)
where:
Base-Base interactions energy: -499.773
where: short stacking energy: -192.421
Base-Backbone interact. energy: -0.369
local terms energy: -215.206720
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -44.066
flat angles C4'-P-C4' energy: -46.807
flat angles P-C4'-P energy: -30.930
tors. eta vs tors. theta energy: -60.727
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: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -692.290637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.880653 (E_RNA)
where:
Base-Base interactions energy: -472.332
where: short stacking energy: -192.232
Base-Backbone interact. energy: -1.032
local terms energy: -219.516792
where:
bonds (distance) C4'-P energy: -43.695
bonds (distance) P-C4' energy: -40.741
flat angles C4'-P-C4' energy: -46.691
flat angles P-C4'-P energy: -31.845
tors. eta vs tors. theta energy: -56.545
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: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -663.518061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.219100 (E_RNA)
where:
Base-Base interactions energy: -453.337
where: short stacking energy: -188.421
Base-Backbone interact. energy: -0.161
local terms energy: -210.721619
where:
bonds (distance) C4'-P energy: -41.520
bonds (distance) P-C4' energy: -41.337
flat angles C4'-P-C4' energy: -43.631
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -58.675
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: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -661.370938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.370938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.893605 (E_RNA)
where:
Base-Base interactions energy: -456.921
where: short stacking energy: -188.317
Base-Backbone interact. energy: 0.497
local terms energy: -205.469967
where:
bonds (distance) C4'-P energy: -35.446
bonds (distance) P-C4' energy: -35.262
flat angles C4'-P-C4' energy: -45.096
flat angles P-C4'-P energy: -34.954
tors. eta vs tors. theta energy: -54.712
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: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -613.739238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.739238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.070488 (E_RNA)
where:
Base-Base interactions energy: -425.355
where: short stacking energy: -163.129
Base-Backbone interact. energy: -0.822
local terms energy: -188.893372
where:
bonds (distance) C4'-P energy: -39.151
bonds (distance) P-C4' energy: -36.427
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -28.617
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -648.138590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.138590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.800318 (E_RNA)
where:
Base-Base interactions energy: -459.750
where: short stacking energy: -184.514
Base-Backbone interact. energy: -0.622
local terms energy: -188.427630
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -35.646
flat angles C4'-P-C4' energy: -37.441
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -61.239
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -627.460292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.141134 (E_RNA)
where:
Base-Base interactions energy: -424.293
where: short stacking energy: -179.807
Base-Backbone interact. energy: -0.257
local terms energy: -203.591444
where:
bonds (distance) C4'-P energy: -34.471
bonds (distance) P-C4' energy: -37.435
flat angles C4'-P-C4' energy: -46.240
flat angles P-C4'-P energy: -29.274
tors. eta vs tors. theta energy: -56.171
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -596.353921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.353921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.016010 (E_RNA)
where:
Base-Base interactions energy: -414.788
where: short stacking energy: -171.240
Base-Backbone interact. energy: -0.678
local terms energy: -181.550525
where:
bonds (distance) C4'-P energy: -27.549
bonds (distance) P-C4' energy: -38.658
flat angles C4'-P-C4' energy: -35.204
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -54.084
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -584.825912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.825912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.694339 (E_RNA)
where:
Base-Base interactions energy: -404.623
where: short stacking energy: -161.925
Base-Backbone interact. energy: -0.270
local terms energy: -180.801328
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -35.378
flat angles C4'-P-C4' energy: -40.883
flat angles P-C4'-P energy: -30.652
tors. eta vs tors. theta energy: -48.873
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: 10, replica: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -594.118642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.118642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.715201 (E_RNA)
where:
Base-Base interactions energy: -424.034
where: short stacking energy: -157.486
Base-Backbone interact. energy: -1.389
local terms energy: -169.291834
where:
bonds (distance) C4'-P energy: -31.280
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -39.228
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -47.850
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: 1, replica: 9
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -719.727213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.031508 (E_RNA)
where:
Base-Base interactions energy: -498.988
where: short stacking energy: -191.600
Base-Backbone interact. energy: -0.597
local terms energy: -220.446544
where:
bonds (distance) C4'-P energy: -43.218
bonds (distance) P-C4' energy: -43.260
flat angles C4'-P-C4' energy: -46.210
flat angles P-C4'-P energy: -32.586
tors. eta vs tors. theta energy: -55.173
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: 1
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -691.107123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.107123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.351482 (E_RNA)
where:
Base-Base interactions energy: -474.856
where: short stacking energy: -202.208
Base-Backbone interact. energy: -0.324
local terms energy: -216.170760
where:
bonds (distance) C4'-P energy: -41.339
bonds (distance) P-C4' energy: -41.430
flat angles C4'-P-C4' energy: -43.910
flat angles P-C4'-P energy: -28.461
tors. eta vs tors. theta energy: -61.031
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: 8
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -680.779391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.779391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.118313 (E_RNA)
where:
Base-Base interactions energy: -473.176
where: short stacking energy: -196.492
Base-Backbone interact. energy: -0.701
local terms energy: -207.241674
where:
bonds (distance) C4'-P energy: -41.247
bonds (distance) P-C4' energy: -40.575
flat angles C4'-P-C4' energy: -42.438
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -57.021
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: 4, replica: 5
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -645.044612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.044612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.513248 (E_RNA)
where:
Base-Base interactions energy: -446.384
where: short stacking energy: -174.715
Base-Backbone interact. energy: -1.346
local terms energy: -197.783836
where:
bonds (distance) C4'-P energy: -42.173
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -45.675
flat angles P-C4'-P energy: -26.897
tors. eta vs tors. theta energy: -51.798
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: 3
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -642.117397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.117397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.562759 (E_RNA)
where:
Base-Base interactions energy: -457.128
where: short stacking energy: -176.373
Base-Backbone interact. energy: -0.427
local terms energy: -185.007695
where:
bonds (distance) C4'-P energy: -35.663
bonds (distance) P-C4' energy: -29.197
flat angles C4'-P-C4' energy: -42.771
flat angles P-C4'-P energy: -27.682
tors. eta vs tors. theta energy: -49.696
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: 59
Temperature: 1.150000
Total energy: -651.857608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.857608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.430375 (E_RNA)
where:
Base-Base interactions energy: -470.914
where: short stacking energy: -187.846
Base-Backbone interact. energy: -0.156
local terms energy: -181.360268
where:
bonds (distance) C4'-P energy: -35.612
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -40.909
flat angles P-C4'-P energy: -26.226
tors. eta vs tors. theta energy: -55.808
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -629.225593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.225593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.646531 (E_RNA)
where:
Base-Base interactions energy: -439.017
where: short stacking energy: -183.119
Base-Backbone interact. energy: -0.202
local terms energy: -191.428178
where:
bonds (distance) C4'-P energy: -39.869
bonds (distance) P-C4' energy: -39.952
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -49.274
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -613.483475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.483475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.159542 (E_RNA)
where:
Base-Base interactions energy: -429.368
where: short stacking energy: -172.373
Base-Backbone interact. energy: -1.135
local terms energy: -183.656671
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -36.258
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -30.719
tors. eta vs tors. theta energy: -56.005
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: 9, replica: 7
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -592.340423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.340423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.836750 (E_RNA)
where:
Base-Base interactions energy: -403.422
where: short stacking energy: -164.520
Base-Backbone interact. energy: -0.328
local terms energy: -189.087225
where:
bonds (distance) C4'-P energy: -34.836
bonds (distance) P-C4' energy: -39.555
flat angles C4'-P-C4' energy: -39.579
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -54.128
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: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -566.361991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.361991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.174183 (E_RNA)
where:
Base-Base interactions energy: -405.388
where: short stacking energy: -145.700
Base-Backbone interact. energy: -1.196
local terms energy: -160.590529
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -47.047
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: 1, replica: 9
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -714.648923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.176742 (E_RNA)
where:
Base-Base interactions energy: -502.945
where: short stacking energy: -203.434
Base-Backbone interact. energy: -1.287
local terms energy: -210.944820
where:
bonds (distance) C4'-P energy: -42.062
bonds (distance) P-C4' energy: -40.190
flat angles C4'-P-C4' energy: -38.744
flat angles P-C4'-P energy: -29.026
tors. eta vs tors. theta energy: -60.922
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -673.344832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.344832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.737870 (E_RNA)
where:
Base-Base interactions energy: -466.665
where: short stacking energy: -192.665
Base-Backbone interact. energy: -0.218
local terms energy: -206.854763
where:
bonds (distance) C4'-P energy: -36.617
bonds (distance) P-C4' energy: -43.399
flat angles C4'-P-C4' energy: -42.743
flat angles P-C4'-P energy: -29.337
tors. eta vs tors. theta energy: -54.759
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: 3, replica: 8
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -672.603058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.603058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.742763 (E_RNA)
where:
Base-Base interactions energy: -452.615
where: short stacking energy: -181.505
Base-Backbone interact. energy: -1.050
local terms energy: -219.077565
where:
bonds (distance) C4'-P energy: -35.430
bonds (distance) P-C4' energy: -44.587
flat angles C4'-P-C4' energy: -44.281
flat angles P-C4'-P energy: -35.928
tors. eta vs tors. theta energy: -58.851
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: 5
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -651.265140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.265140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.053464 (E_RNA)
where:
Base-Base interactions energy: -459.751
where: short stacking energy: -184.375
Base-Backbone interact. energy: -0.941
local terms energy: -191.361179
where:
bonds (distance) C4'-P energy: -35.659
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -37.256
flat angles P-C4'-P energy: -34.020
tors. eta vs tors. theta energy: -54.925
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -655.367736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.838206 (E_RNA)
where:
Base-Base interactions energy: -448.565
where: short stacking energy: -186.313
Base-Backbone interact. energy: -0.340
local terms energy: -206.932725
where:
bonds (distance) C4'-P energy: -42.163
bonds (distance) P-C4' energy: -39.772
flat angles C4'-P-C4' energy: -38.134
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -60.104
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -623.906149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.906149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.322663 (E_RNA)
where:
Base-Base interactions energy: -437.609
where: short stacking energy: -180.180
Base-Backbone interact. energy: -1.021
local terms energy: -185.692727
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -38.403
flat angles C4'-P-C4' energy: -39.383
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -53.591
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -622.348547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.348547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.773041 (E_RNA)
where:
Base-Base interactions energy: -438.475
where: short stacking energy: -163.056
Base-Backbone interact. energy: 0.178
local terms energy: -184.476508
where:
bonds (distance) C4'-P energy: -31.260
bonds (distance) P-C4' energy: -36.364
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -28.348
tors. eta vs tors. theta energy: -50.440
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: 8, replica: 4
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -615.480062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.480062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.071823 (E_RNA)
where:
Base-Base interactions energy: -442.527
where: short stacking energy: -191.970
Base-Backbone interact. energy: -0.197
local terms energy: -173.347418
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -47.940
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -51.024
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -572.200262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.200262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.972316 (E_RNA)
where:
Base-Base interactions energy: -411.702
where: short stacking energy: -157.006
Base-Backbone interact. energy: 5.399
local terms energy: -168.669534
where:
bonds (distance) C4'-P energy: -44.273
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -49.212
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: 10, replica: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -565.255459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.255459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.910461 (E_RNA)
where:
Base-Base interactions energy: -391.628
where: short stacking energy: -155.677
Base-Backbone interact. energy: 0.158
local terms energy: -175.440604
where:
bonds (distance) C4'-P energy: -34.859
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -42.366
flat angles P-C4'-P energy: -28.598
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -723.855475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.855475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.480532 (E_RNA)
where:
Base-Base interactions energy: -497.919
where: short stacking energy: -198.615
Base-Backbone interact. energy: -1.047
local terms energy: -225.514537
where:
bonds (distance) C4'-P energy: -42.446
bonds (distance) P-C4' energy: -49.725
flat angles C4'-P-C4' energy: -45.397
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -57.845
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: 8
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -684.029780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.029780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.623313 (E_RNA)
where:
Base-Base interactions energy: -469.867
where: short stacking energy: -200.147
Base-Backbone interact. energy: -0.528
local terms energy: -215.227978
where:
bonds (distance) C4'-P energy: -37.654
bonds (distance) P-C4' energy: -39.430
flat angles C4'-P-C4' energy: -47.558
flat angles P-C4'-P energy: -29.443
tors. eta vs tors. theta energy: -61.142
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -657.222549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.222549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.859594 (E_RNA)
where:
Base-Base interactions energy: -448.358
where: short stacking energy: -185.496
Base-Backbone interact. energy: -1.025
local terms energy: -208.476587
where:
bonds (distance) C4'-P energy: -33.090
bonds (distance) P-C4' energy: -42.916
flat angles C4'-P-C4' energy: -44.533
flat angles P-C4'-P energy: -29.612
tors. eta vs tors. theta energy: -58.325
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: 4, replica: 3
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -659.736720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.736720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.939296 (E_RNA)
where:
Base-Base interactions energy: -452.420
where: short stacking energy: -194.856
Base-Backbone interact. energy: -0.579
local terms energy: -206.940378
where:
bonds (distance) C4'-P energy: -36.622
bonds (distance) P-C4' energy: -39.512
flat angles C4'-P-C4' energy: -42.610
flat angles P-C4'-P energy: -30.793
tors. eta vs tors. theta energy: -57.404
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -656.246940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.246940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.648396 (E_RNA)
where:
Base-Base interactions energy: -452.551
where: short stacking energy: -182.407
Base-Backbone interact. energy: -0.730
local terms energy: -203.367449
where:
bonds (distance) C4'-P energy: -36.230
bonds (distance) P-C4' energy: -35.842
flat angles C4'-P-C4' energy: -46.896
flat angles P-C4'-P energy: -33.137
tors. eta vs tors. theta energy: -51.263
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: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -646.893341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.893341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.560752 (E_RNA)
where:
Base-Base interactions energy: -461.498
where: short stacking energy: -194.028
Base-Backbone interact. energy: -0.812
local terms energy: -185.250904
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -34.530
flat angles C4'-P-C4' energy: -43.106
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -51.205
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: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -618.885614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.269852 (E_RNA)
where:
Base-Base interactions energy: -421.559
where: short stacking energy: -165.858
Base-Backbone interact. energy: 0.833
local terms energy: -198.543446
where:
bonds (distance) C4'-P energy: -38.338
bonds (distance) P-C4' energy: -33.919
flat angles C4'-P-C4' energy: -43.873
flat angles P-C4'-P energy: -31.063
tors. eta vs tors. theta energy: -51.351
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: 61
Temperature: 1.250000
Total energy: -610.211531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.211531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.522447 (E_RNA)
where:
Base-Base interactions energy: -435.184
where: short stacking energy: -169.533
Base-Backbone interact. energy: -1.286
local terms energy: -174.052457
where:
bonds (distance) C4'-P energy: -31.965
bonds (distance) P-C4' energy: -33.277
flat angles C4'-P-C4' energy: -36.624
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -543.975025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.975025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.162647 (E_RNA)
where:
Base-Base interactions energy: -386.027
where: short stacking energy: -156.642
Base-Backbone interact. energy: -0.960
local terms energy: -158.174926
where:
bonds (distance) C4'-P energy: -31.326
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -39.281
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -42.760
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: 10, replica: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -584.234416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.234416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.280403 (E_RNA)
where:
Base-Base interactions energy: -406.644
where: short stacking energy: -162.276
Base-Backbone interact. energy: 0.436
local terms energy: -179.071901
where:
bonds (distance) C4'-P energy: -33.207
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -40.584
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -51.693
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: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -699.231568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.231568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.877092 (E_RNA)
where:
Base-Base interactions energy: -479.226
where: short stacking energy: -184.451
Base-Backbone interact. energy: -0.271
local terms energy: -220.380682
where:
bonds (distance) C4'-P energy: -37.922
bonds (distance) P-C4' energy: -46.198
flat angles C4'-P-C4' energy: -43.873
flat angles P-C4'-P energy: -32.874
tors. eta vs tors. theta energy: -59.513
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -683.217188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.217188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.788363 (E_RNA)
where:
Base-Base interactions energy: -472.058
where: short stacking energy: -196.475
Base-Backbone interact. energy: -0.275
local terms energy: -211.454773
where:
bonds (distance) C4'-P energy: -36.207
bonds (distance) P-C4' energy: -37.301
flat angles C4'-P-C4' energy: -47.680
flat angles P-C4'-P energy: -28.988
tors. eta vs tors. theta energy: -61.278
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: 3, replica: 1
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -675.169628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.169628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.540506 (E_RNA)
where:
Base-Base interactions energy: -463.906
where: short stacking energy: -200.710
Base-Backbone interact. energy: -1.157
local terms energy: -210.477172
where:
bonds (distance) C4'-P energy: -39.538
bonds (distance) P-C4' energy: -37.176
flat angles C4'-P-C4' energy: -40.588
flat angles P-C4'-P energy: -29.689
tors. eta vs tors. theta energy: -63.486
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: 3
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -665.755793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.755793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.244708 (E_RNA)
where:
Base-Base interactions energy: -471.863
where: short stacking energy: -184.697
Base-Backbone interact. energy: -0.337
local terms energy: -194.044422
where:
bonds (distance) C4'-P energy: -34.528
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -46.188
flat angles P-C4'-P energy: -29.082
tors. eta vs tors. theta energy: -53.931
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: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -655.903647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.903647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.415844 (E_RNA)
where:
Base-Base interactions energy: -465.865
where: short stacking energy: -189.987
Base-Backbone interact. energy: 0.347
local terms energy: -190.897337
where:
bonds (distance) C4'-P energy: -34.341
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -45.075
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -54.790
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: 2
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -627.567130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.567130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.613718 (E_RNA)
where:
Base-Base interactions energy: -446.117
where: short stacking energy: -179.869
Base-Backbone interact. energy: -1.700
local terms energy: -180.796283
where:
bonds (distance) C4'-P energy: -34.900
bonds (distance) P-C4' energy: -37.890
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -56.848
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -619.734609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.027973 (E_RNA)
where:
Base-Base interactions energy: -439.805
where: short stacking energy: -183.956
Base-Backbone interact. energy: -0.254
local terms energy: -179.968067
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -40.467
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -54.809
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: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -604.581093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.940564 (E_RNA)
where:
Base-Base interactions energy: -429.059
where: short stacking energy: -178.715
Base-Backbone interact. energy: -0.065
local terms energy: -175.816558
where:
bonds (distance) C4'-P energy: -37.132
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -40.879
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -45.392
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: 9, replica: 7
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -595.086226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.086226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.603848 (E_RNA)
where:
Base-Base interactions energy: -428.265
where: short stacking energy: -173.311
Base-Backbone interact. energy: 1.129
local terms energy: -168.467875
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -31.452
flat angles C4'-P-C4' energy: -43.457
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -43.734
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: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -542.656121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.127959 (E_RNA)
where:
Base-Base interactions energy: -384.739
where: short stacking energy: -141.802
Base-Backbone interact. energy: 1.638
local terms energy: -160.027702
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -35.071
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -43.923
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: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -710.460616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.460616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.766730 (E_RNA)
where:
Base-Base interactions energy: -506.544
where: short stacking energy: -199.960
Base-Backbone interact. energy: -1.015
local terms energy: -203.207617
where:
bonds (distance) C4'-P energy: -35.313
bonds (distance) P-C4' energy: -40.332
flat angles C4'-P-C4' energy: -47.362
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -58.400
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -681.992878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.992878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.348544 (E_RNA)
where:
Base-Base interactions energy: -469.754
where: short stacking energy: -179.423
Base-Backbone interact. energy: -1.483
local terms energy: -211.112127
where:
bonds (distance) C4'-P energy: -38.318
bonds (distance) P-C4' energy: -42.502
flat angles C4'-P-C4' energy: -40.330
flat angles P-C4'-P energy: -28.781
tors. eta vs tors. theta energy: -61.181
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -667.734279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.734279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.124906 (E_RNA)
where:
Base-Base interactions energy: -462.976
where: short stacking energy: -189.865
Base-Backbone interact. energy: 0.919
local terms energy: -206.067872
where:
bonds (distance) C4'-P energy: -42.155
bonds (distance) P-C4' energy: -40.442
flat angles C4'-P-C4' energy: -43.704
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -55.859
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: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -671.746720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.746720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.386764 (E_RNA)
where:
Base-Base interactions energy: -459.189
where: short stacking energy: -195.038
Base-Backbone interact. energy: -0.325
local terms energy: -212.873163
where:
bonds (distance) C4'-P energy: -44.731
bonds (distance) P-C4' energy: -36.643
flat angles C4'-P-C4' energy: -39.808
flat angles P-C4'-P energy: -32.032
tors. eta vs tors. theta energy: -59.659
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: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -639.567983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.567983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.778462 (E_RNA)
where:
Base-Base interactions energy: -435.836
where: short stacking energy: -175.613
Base-Backbone interact. energy: -0.330
local terms energy: -203.612412
where:
bonds (distance) C4'-P energy: -39.364
bonds (distance) P-C4' energy: -40.309
flat angles C4'-P-C4' energy: -40.819
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -53.942
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -648.165916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.165916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.860544 (E_RNA)
where:
Base-Base interactions energy: -443.189
where: short stacking energy: -176.958
Base-Backbone interact. energy: -0.546
local terms energy: -205.125583
where:
bonds (distance) C4'-P energy: -35.143
bonds (distance) P-C4' energy: -41.267
flat angles C4'-P-C4' energy: -41.039
flat angles P-C4'-P energy: -33.391
tors. eta vs tors. theta energy: -54.286
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: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -609.944324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.188563 (E_RNA)
where:
Base-Base interactions energy: -426.117
where: short stacking energy: -168.455
Base-Backbone interact. energy: -1.741
local terms energy: -182.330428
where:
bonds (distance) C4'-P energy: -35.591
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -38.313
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -50.615
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: 8, replica: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -618.815489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.203013 (E_RNA)
where:
Base-Base interactions energy: -440.464
where: short stacking energy: -181.526
Base-Backbone interact. energy: -1.310
local terms energy: -177.429172
where:
bonds (distance) C4'-P energy: -33.431
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -29.935
tors. eta vs tors. theta energy: -49.617
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: 9, replica: 7
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -569.440713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.717529 (E_RNA)
where:
Base-Base interactions energy: -395.252
where: short stacking energy: -145.848
Base-Backbone interact. energy: -0.349
local terms energy: -179.116825
where:
bonds (distance) C4'-P energy: -37.574
bonds (distance) P-C4' energy: -34.993
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -21.295
tors. eta vs tors. theta energy: -50.220
Dist. restrs. and SS energy: 5.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -561.340087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.340087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.631090 (E_RNA)
where:
Base-Base interactions energy: -403.461
where: short stacking energy: -159.520
Base-Backbone interact. energy: -0.596
local terms energy: -158.574087
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -36.902
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -47.856
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -713.668412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.668412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.848597 (E_RNA)
where:
Base-Base interactions energy: -504.983
where: short stacking energy: -185.719
Base-Backbone interact. energy: -0.151
local terms energy: -208.714403
where:
bonds (distance) C4'-P energy: -33.555
bonds (distance) P-C4' energy: -44.677
flat angles C4'-P-C4' energy: -40.420
flat angles P-C4'-P energy: -29.583
tors. eta vs tors. theta energy: -60.480
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: 64
Temperature: 0.950000
Total energy: -677.090854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.090854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.984178 (E_RNA)
where:
Base-Base interactions energy: -464.979
where: short stacking energy: -194.904
Base-Backbone interact. energy: -0.777
local terms energy: -212.228034
where:
bonds (distance) C4'-P energy: -41.958
bonds (distance) P-C4' energy: -43.988
flat angles C4'-P-C4' energy: -40.198
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -59.087
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -665.203229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.203229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.546193 (E_RNA)
where:
Base-Base interactions energy: -453.874
where: short stacking energy: -191.851
Base-Backbone interact. energy: -0.146
local terms energy: -211.526402
where:
bonds (distance) C4'-P energy: -42.700
bonds (distance) P-C4' energy: -37.559
flat angles C4'-P-C4' energy: -41.224
flat angles P-C4'-P energy: -30.478
tors. eta vs tors. theta energy: -59.566
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -661.221512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.221512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.727844 (E_RNA)
where:
Base-Base interactions energy: -462.479
where: short stacking energy: -196.019
Base-Backbone interact. energy: 0.312
local terms energy: -199.560166
where:
bonds (distance) C4'-P energy: -33.783
bonds (distance) P-C4' energy: -32.500
flat angles C4'-P-C4' energy: -42.142
flat angles P-C4'-P energy: -27.799
tors. eta vs tors. theta energy: -63.336
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -644.663278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.663278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.727346 (E_RNA)
where:
Base-Base interactions energy: -445.571
where: short stacking energy: -188.244
Base-Backbone interact. energy: 2.183
local terms energy: -202.338541
where:
bonds (distance) C4'-P energy: -39.869
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -43.754
flat angles P-C4'-P energy: -31.700
tors. eta vs tors. theta energy: -56.076
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: 5
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -639.055641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.055641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.375182 (E_RNA)
where:
Base-Base interactions energy: -437.236
where: short stacking energy: -164.795
Base-Backbone interact. energy: -0.117
local terms energy: -202.022410
where:
bonds (distance) C4'-P energy: -33.222
bonds (distance) P-C4' energy: -42.073
flat angles C4'-P-C4' energy: -39.237
flat angles P-C4'-P energy: -33.810
tors. eta vs tors. theta energy: -53.682
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: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -617.888727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.295625 (E_RNA)
where:
Base-Base interactions energy: -423.994
where: short stacking energy: -168.089
Base-Backbone interact. energy: 0.889
local terms energy: -195.190839
where:
bonds (distance) C4'-P energy: -40.005
bonds (distance) P-C4' energy: -40.838
flat angles C4'-P-C4' energy: -36.216
flat angles P-C4'-P energy: -27.952
tors. eta vs tors. theta energy: -50.180
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: 64
Temperature: 1.250000
Total energy: -611.731960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.731960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.946264 (E_RNA)
where:
Base-Base interactions energy: -431.426
where: short stacking energy: -168.349
Base-Backbone interact. energy: -0.856
local terms energy: -180.664166
where:
bonds (distance) C4'-P energy: -32.378
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -38.792
flat angles P-C4'-P energy: -29.322
tors. eta vs tors. theta energy: -53.218
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -601.235561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.812829 (E_RNA)
where:
Base-Base interactions energy: -420.849
where: short stacking energy: -175.028
Base-Backbone interact. energy: 0.730
local terms energy: -181.694138
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -35.360
flat angles C4'-P-C4' energy: -42.089
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -54.042
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: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -556.408823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.408823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.935947 (E_RNA)
where:
Base-Base interactions energy: -397.684
where: short stacking energy: -153.339
Base-Backbone interact. energy: 0.002
local terms energy: -159.253751
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -29.370
tors. eta vs tors. theta energy: -41.604
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: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -717.859454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.859454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.042762 (E_RNA)
where:
Base-Base interactions energy: -504.178
where: short stacking energy: -201.848
Base-Backbone interact. energy: -0.617
local terms energy: -213.247429
where:
bonds (distance) C4'-P energy: -41.811
bonds (distance) P-C4' energy: -37.136
flat angles C4'-P-C4' energy: -46.294
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -60.159
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: 2, replica: 8
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -687.712306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.712306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.375213 (E_RNA)
where:
Base-Base interactions energy: -486.912
where: short stacking energy: -189.881
Base-Backbone interact. energy: -0.620
local terms energy: -200.842564
where:
bonds (distance) C4'-P energy: -34.709
bonds (distance) P-C4' energy: -38.517
flat angles C4'-P-C4' energy: -42.703
flat angles P-C4'-P energy: -29.563
tors. eta vs tors. theta energy: -55.350
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: 65
Temperature: 1.000000
Total energy: -680.556775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.556775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.291543 (E_RNA)
where:
Base-Base interactions energy: -472.828
where: short stacking energy: -187.566
Base-Backbone interact. energy: -0.186
local terms energy: -208.277498
where:
bonds (distance) C4'-P energy: -42.361
bonds (distance) P-C4' energy: -41.571
flat angles C4'-P-C4' energy: -41.187
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -55.854
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: 4, replica: 3
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -682.655688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.655688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.272372 (E_RNA)
where:
Base-Base interactions energy: -473.210
where: short stacking energy: -189.951
Base-Backbone interact. energy: -1.176
local terms energy: -208.886691
where:
bonds (distance) C4'-P energy: -33.142
bonds (distance) P-C4' energy: -40.487
flat angles C4'-P-C4' energy: -42.571
flat angles P-C4'-P energy: -34.829
tors. eta vs tors. theta energy: -57.857
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -654.379339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.379339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.742989 (E_RNA)
where:
Base-Base interactions energy: -465.315
where: short stacking energy: -191.937
Base-Backbone interact. energy: -0.750
local terms energy: -188.677790
where:
bonds (distance) C4'-P energy: -36.141
bonds (distance) P-C4' energy: -38.494
flat angles C4'-P-C4' energy: -37.427
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -51.166
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -641.941302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.941302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.630209 (E_RNA)
where:
Base-Base interactions energy: -439.322
where: short stacking energy: -181.772
Base-Backbone interact. energy: -0.470
local terms energy: -202.838473
where:
bonds (distance) C4'-P energy: -33.082
bonds (distance) P-C4' energy: -37.656
flat angles C4'-P-C4' energy: -43.338
flat angles P-C4'-P energy: -32.232
tors. eta vs tors. theta energy: -56.531
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: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -597.989475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.989475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.510012 (E_RNA)
where:
Base-Base interactions energy: -425.868
where: short stacking energy: -164.080
Base-Backbone interact. energy: -0.746
local terms energy: -172.896097
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -36.391
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -53.803
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -590.530908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.530908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.123181 (E_RNA)
where:
Base-Base interactions energy: -401.937
where: short stacking energy: -155.431
Base-Backbone interact. energy: -0.758
local terms energy: -188.428399
where:
bonds (distance) C4'-P energy: -36.825
bonds (distance) P-C4' energy: -34.411
flat angles C4'-P-C4' energy: -45.660
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -48.216
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -568.313511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.313511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.893228 (E_RNA)
where:
Base-Base interactions energy: -407.830
where: short stacking energy: -152.461
Base-Backbone interact. energy: -0.219
local terms energy: -160.843780
where:
bonds (distance) C4'-P energy: -37.136
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -23.789
flat angles P-C4'-P energy: -13.858
tors. eta vs tors. theta energy: -49.143
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: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -544.926476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.642162 (E_RNA)
where:
Base-Base interactions energy: -376.617
where: short stacking energy: -145.510
Base-Backbone interact. energy: -1.175
local terms energy: -168.850664
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -37.622
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -45.343
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: 1, replica: 9
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -710.241341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.241341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.504281 (E_RNA)
where:
Base-Base interactions energy: -501.975
where: short stacking energy: -198.307
Base-Backbone interact. energy: -0.442
local terms energy: -208.087673
where:
bonds (distance) C4'-P energy: -42.494
bonds (distance) P-C4' energy: -35.052
flat angles C4'-P-C4' energy: -44.134
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -60.953
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -675.530423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.530423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.011524 (E_RNA)
where:
Base-Base interactions energy: -471.980
where: short stacking energy: -184.189
Base-Backbone interact. energy: -0.298
local terms energy: -203.733340
where:
bonds (distance) C4'-P energy: -39.756
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -43.778
flat angles P-C4'-P energy: -28.281
tors. eta vs tors. theta energy: -57.592
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: 3, replica: 3
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -696.166854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.166854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.607807 (E_RNA)
where:
Base-Base interactions energy: -487.012
where: short stacking energy: -194.886
Base-Backbone interact. energy: -1.265
local terms energy: -208.330576
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -38.930
flat angles C4'-P-C4' energy: -48.415
flat angles P-C4'-P energy: -33.060
tors. eta vs tors. theta energy: -56.493
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -655.364003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.364003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.197247 (E_RNA)
where:
Base-Base interactions energy: -459.230
where: short stacking energy: -188.468
Base-Backbone interact. energy: -0.756
local terms energy: -196.211725
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -37.044
flat angles C4'-P-C4' energy: -44.099
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -57.122
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -632.605331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.605331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.659520 (E_RNA)
where:
Base-Base interactions energy: -439.250
where: short stacking energy: -171.430
Base-Backbone interact. energy: -1.277
local terms energy: -192.132951
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -39.812
flat angles C4'-P-C4' energy: -42.719
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -54.605
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: 6, replica: 5
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -636.315860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.315860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.231908 (E_RNA)
where:
Base-Base interactions energy: -440.044
where: short stacking energy: -183.533
Base-Backbone interact. energy: -0.124
local terms energy: -197.063414
where:
bonds (distance) C4'-P energy: -40.655
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -44.331
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -58.391
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -614.685817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.276580 (E_RNA)
where:
Base-Base interactions energy: -437.574
where: short stacking energy: -170.056
Base-Backbone interact. energy: -0.092
local terms energy: -177.610866
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -35.536
flat angles C4'-P-C4' energy: -39.008
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -48.605
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: 8, replica: 4
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -617.875406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.875406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.547194 (E_RNA)
where:
Base-Base interactions energy: -435.199
where: short stacking energy: -181.765
Base-Backbone interact. energy: -0.351
local terms energy: -182.996571
where:
bonds (distance) C4'-P energy: -34.957
bonds (distance) P-C4' energy: -37.896
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -25.808
tors. eta vs tors. theta energy: -51.369
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: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -588.915972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.915972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.528413 (E_RNA)
where:
Base-Base interactions energy: -407.385
where: short stacking energy: -172.944
Base-Backbone interact. energy: -0.846
local terms energy: -181.297291
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -36.993
flat angles C4'-P-C4' energy: -41.089
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -52.770
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: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -562.510477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.510477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.753671 (E_RNA)
where:
Base-Base interactions energy: -388.234
where: short stacking energy: -155.597
Base-Backbone interact. energy: -0.743
local terms energy: -174.777122
where:
bonds (distance) C4'-P energy: -34.529
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -38.989
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -53.813
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: 67
Temperature: 0.900000
Total energy: -708.938337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.938337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.355235 (E_RNA)
where:
Base-Base interactions energy: -482.538
where: short stacking energy: -189.690
Base-Backbone interact. energy: -2.112
local terms energy: -224.705779
where:
bonds (distance) C4'-P energy: -41.900
bonds (distance) P-C4' energy: -41.252
flat angles C4'-P-C4' energy: -48.952
flat angles P-C4'-P energy: -33.050
tors. eta vs tors. theta energy: -59.551
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -690.797373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.797373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.098352 (E_RNA)
where:
Base-Base interactions energy: -468.930
where: short stacking energy: -198.242
Base-Backbone interact. energy: -0.103
local terms energy: -222.064815
where:
bonds (distance) C4'-P energy: -41.799
bonds (distance) P-C4' energy: -41.617
flat angles C4'-P-C4' energy: -44.807
flat angles P-C4'-P energy: -28.968
tors. eta vs tors. theta energy: -64.874
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: 8
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -653.332012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.587500 (E_RNA)
where:
Base-Base interactions energy: -455.387
where: short stacking energy: -186.109
Base-Backbone interact. energy: -0.956
local terms energy: -197.244702
where:
bonds (distance) C4'-P energy: -41.707
bonds (distance) P-C4' energy: -36.906
flat angles C4'-P-C4' energy: -39.605
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -52.977
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: 1
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -675.498904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.498904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.959224 (E_RNA)
where:
Base-Base interactions energy: -470.675
where: short stacking energy: -188.170
Base-Backbone interact. energy: 1.459
local terms energy: -206.742834
where:
bonds (distance) C4'-P energy: -36.214
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -47.265
flat angles P-C4'-P energy: -35.396
tors. eta vs tors. theta energy: -56.163
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -652.419540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.419540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.057602 (E_RNA)
where:
Base-Base interactions energy: -455.572
where: short stacking energy: -191.779
Base-Backbone interact. energy: -0.915
local terms energy: -196.571106
where:
bonds (distance) C4'-P energy: -38.642
bonds (distance) P-C4' energy: -38.395
flat angles C4'-P-C4' energy: -41.000
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -51.264
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: 5
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -629.564457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.080281 (E_RNA)
where:
Base-Base interactions energy: -443.269
where: short stacking energy: -177.419
Base-Backbone interact. energy: -0.203
local terms energy: -186.608100
where:
bonds (distance) C4'-P energy: -31.670
bonds (distance) P-C4' energy: -36.745
flat angles C4'-P-C4' energy: -37.674
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -55.064
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: 7, replica: 10
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -624.308704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.308704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.966295 (E_RNA)
where:
Base-Base interactions energy: -438.617
where: short stacking energy: -184.414
Base-Backbone interact. energy: -0.303
local terms energy: -186.045893
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -42.191
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -54.838
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: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -604.682511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.682511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.500966 (E_RNA)
where:
Base-Base interactions energy: -424.465
where: short stacking energy: -169.169
Base-Backbone interact. energy: 1.743
local terms energy: -182.778745
where:
bonds (distance) C4'-P energy: -38.069
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -36.405
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -53.831
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: 9, replica: 4
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -587.979248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.979248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.994197 (E_RNA)
where:
Base-Base interactions energy: -396.767
where: short stacking energy: -167.289
Base-Backbone interact. energy: 0.365
local terms energy: -192.592138
where:
bonds (distance) C4'-P energy: -38.567
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -37.822
flat angles P-C4'-P energy: -29.529
tors. eta vs tors. theta energy: -55.969
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: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -565.260117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.794662 (E_RNA)
where:
Base-Base interactions energy: -416.399
where: short stacking energy: -170.609
Base-Backbone interact. energy: -1.254
local terms energy: -148.141957
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -49.312
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: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -715.135124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.135124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.432046 (E_RNA)
where:
Base-Base interactions energy: -500.175
where: short stacking energy: -196.831
Base-Backbone interact. energy: -0.731
local terms energy: -214.525445
where:
bonds (distance) C4'-P energy: -42.098
bonds (distance) P-C4' energy: -44.218
flat angles C4'-P-C4' energy: -40.348
flat angles P-C4'-P energy: -29.663
tors. eta vs tors. theta energy: -58.198
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: 3
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -698.713261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.713261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.950791 (E_RNA)
where:
Base-Base interactions energy: -483.723
where: short stacking energy: -192.569
Base-Backbone interact. energy: -0.078
local terms energy: -215.150261
where:
bonds (distance) C4'-P energy: -39.281
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -51.069
flat angles P-C4'-P energy: -29.413
tors. eta vs tors. theta energy: -60.914
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: 1
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -666.006653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.006653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.712842 (E_RNA)
where:
Base-Base interactions energy: -459.999
where: short stacking energy: -195.153
Base-Backbone interact. energy: 0.203
local terms energy: -206.917066
where:
bonds (distance) C4'-P energy: -38.638
bonds (distance) P-C4' energy: -40.594
flat angles C4'-P-C4' energy: -39.177
flat angles P-C4'-P energy: -31.067
tors. eta vs tors. theta energy: -57.441
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -662.501071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.859362 (E_RNA)
where:
Base-Base interactions energy: -457.677
where: short stacking energy: -191.093
Base-Backbone interact. energy: 0.405
local terms energy: -205.586734
where:
bonds (distance) C4'-P energy: -41.030
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -44.484
flat angles P-C4'-P energy: -26.734
tors. eta vs tors. theta energy: -59.811
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -656.191777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.062197 (E_RNA)
where:
Base-Base interactions energy: -476.635
where: short stacking energy: -188.176
Base-Backbone interact. energy: -0.694
local terms energy: -179.733484
where:
bonds (distance) C4'-P energy: -32.369
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -35.488
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -58.368
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -632.380774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.380774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.120597 (E_RNA)
where:
Base-Base interactions energy: -442.246
where: short stacking energy: -181.763
Base-Backbone interact. energy: 0.226
local terms energy: -191.100817
where:
bonds (distance) C4'-P energy: -33.349
bonds (distance) P-C4' energy: -37.580
flat angles C4'-P-C4' energy: -39.536
flat angles P-C4'-P energy: -28.707
tors. eta vs tors. theta energy: -51.929
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -631.617507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.617507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.796680 (E_RNA)
where:
Base-Base interactions energy: -436.524
where: short stacking energy: -177.677
Base-Backbone interact. energy: -1.138
local terms energy: -195.134313
where:
bonds (distance) C4'-P energy: -39.163
bonds (distance) P-C4' energy: -33.589
flat angles C4'-P-C4' energy: -38.996
flat angles P-C4'-P energy: -30.666
tors. eta vs tors. theta energy: -52.721
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: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -599.653518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.653518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.226168 (E_RNA)
where:
Base-Base interactions energy: -426.240
where: short stacking energy: -171.235
Base-Backbone interact. energy: 0.081
local terms energy: -176.067601
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -54.545
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: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -570.415158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.415158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.208967 (E_RNA)
where:
Base-Base interactions energy: -396.447
where: short stacking energy: -156.647
Base-Backbone interact. energy: -0.229
local terms energy: -175.532436
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -36.715
flat angles C4'-P-C4' energy: -39.194
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -53.662
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: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -536.848573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.848573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.847144 (E_RNA)
where:
Base-Base interactions energy: -370.427
where: short stacking energy: -142.723
Base-Backbone interact. energy: 0.256
local terms energy: -167.675651
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -31.237
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -28.720
tors. eta vs tors. theta energy: -45.059
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: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -712.639839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.639839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.344579 (E_RNA)
where:
Base-Base interactions energy: -505.747
where: short stacking energy: -195.305
Base-Backbone interact. energy: -1.242
local terms energy: -206.354896
where:
bonds (distance) C4'-P energy: -40.940
bonds (distance) P-C4' energy: -40.536
flat angles C4'-P-C4' energy: -46.951
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -53.832
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -679.327291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.891698 (E_RNA)
where:
Base-Base interactions energy: -464.667
where: short stacking energy: -191.304
Base-Backbone interact. energy: -1.131
local terms energy: -214.093744
where:
bonds (distance) C4'-P energy: -39.898
bonds (distance) P-C4' energy: -39.312
flat angles C4'-P-C4' energy: -42.894
flat angles P-C4'-P energy: -31.316
tors. eta vs tors. theta energy: -60.674
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -661.927560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.927560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.312065 (E_RNA)
where:
Base-Base interactions energy: -462.606
where: short stacking energy: -189.794
Base-Backbone interact. energy: -1.945
local terms energy: -197.761402
where:
bonds (distance) C4'-P energy: -35.782
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -44.653
flat angles P-C4'-P energy: -32.078
tors. eta vs tors. theta energy: -54.750
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: 69
Temperature: 1.050000
Total energy: -653.418858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.035542 (E_RNA)
where:
Base-Base interactions energy: -462.080
where: short stacking energy: -183.406
Base-Backbone interact. energy: -0.945
local terms energy: -191.010180
where:
bonds (distance) C4'-P energy: -35.789
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -39.062
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -59.100
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -661.106152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.447432 (E_RNA)
where:
Base-Base interactions energy: -477.788
where: short stacking energy: -187.388
Base-Backbone interact. energy: -0.072
local terms energy: -183.587863
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -38.539
flat angles C4'-P-C4' energy: -37.080
flat angles P-C4'-P energy: -19.111
tors. eta vs tors. theta energy: -59.128
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -658.304323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.304323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.937091 (E_RNA)
where:
Base-Base interactions energy: -470.471
where: short stacking energy: -192.358
Base-Backbone interact. energy: -0.466
local terms energy: -187.999712
where:
bonds (distance) C4'-P energy: -32.711
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -40.309
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -54.297
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: 7, replica: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -606.105928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.105928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.719484 (E_RNA)
where:
Base-Base interactions energy: -413.631
where: short stacking energy: -164.925
Base-Backbone interact. energy: 0.376
local terms energy: -196.464379
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -39.284
flat angles C4'-P-C4' energy: -43.178
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -50.838
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -615.939363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.501707 (E_RNA)
where:
Base-Base interactions energy: -426.625
where: short stacking energy: -174.576
Base-Backbone interact. energy: -0.662
local terms energy: -191.214897
where:
bonds (distance) C4'-P energy: -32.945
bonds (distance) P-C4' energy: -38.809
flat angles C4'-P-C4' energy: -41.524
flat angles P-C4'-P energy: -27.086
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -591.953155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.953155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.971588 (E_RNA)
where:
Base-Base interactions energy: -420.461
where: short stacking energy: -166.917
Base-Backbone interact. energy: -0.355
local terms energy: -172.155789
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -35.307
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -54.512
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -553.114163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.114163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.616843 (E_RNA)
where:
Base-Base interactions energy: -396.870
where: short stacking energy: -153.892
Base-Backbone interact. energy: -0.298
local terms energy: -157.448339
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -43.438
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: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -714.798586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.798586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.087740 (E_RNA)
where:
Base-Base interactions energy: -490.483
where: short stacking energy: -201.989
Base-Backbone interact. energy: -0.353
local terms energy: -224.251150
where:
bonds (distance) C4'-P energy: -40.650
bonds (distance) P-C4' energy: -36.418
flat angles C4'-P-C4' energy: -47.456
flat angles P-C4'-P energy: -35.262
tors. eta vs tors. theta energy: -64.465
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: 9
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -691.683166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.863508 (E_RNA)
where:
Base-Base interactions energy: -492.729
where: short stacking energy: -181.693
Base-Backbone interact. energy: -0.809
local terms energy: -198.325567
where:
bonds (distance) C4'-P energy: -34.297
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -42.046
flat angles P-C4'-P energy: -37.651
tors. eta vs tors. theta energy: -53.062
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: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -662.910356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.910356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.610735 (E_RNA)
where:
Base-Base interactions energy: -452.932
where: short stacking energy: -200.607
Base-Backbone interact. energy: 0.463
local terms energy: -211.141736
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -41.733
flat angles C4'-P-C4' energy: -43.298
flat angles P-C4'-P energy: -32.557
tors. eta vs tors. theta energy: -60.002
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -663.740174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.740174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.660113 (E_RNA)
where:
Base-Base interactions energy: -457.457
where: short stacking energy: -182.326
Base-Backbone interact. energy: -0.745
local terms energy: -206.457598
where:
bonds (distance) C4'-P energy: -46.508
bonds (distance) P-C4' energy: -43.317
flat angles C4'-P-C4' energy: -40.679
flat angles P-C4'-P energy: -27.424
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -656.314947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.314947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.803406 (E_RNA)
where:
Base-Base interactions energy: -455.584
where: short stacking energy: -179.717
Base-Backbone interact. energy: -1.529
local terms energy: -199.690706
where:
bonds (distance) C4'-P energy: -37.067
bonds (distance) P-C4' energy: -38.803
flat angles C4'-P-C4' energy: -37.283
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -58.034
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: 8
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -647.819474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.819474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.798761 (E_RNA)
where:
Base-Base interactions energy: -451.107
where: short stacking energy: -191.839
Base-Backbone interact. energy: -0.677
local terms energy: -197.015222
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -38.735
flat angles C4'-P-C4' energy: -37.302
flat angles P-C4'-P energy: -29.838
tors. eta vs tors. theta energy: -61.748
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: 7, replica: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -603.409107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.409107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.808695 (E_RNA)
where:
Base-Base interactions energy: -416.019
where: short stacking energy: -166.860
Base-Backbone interact. energy: 0.236
local terms energy: -188.025556
where:
bonds (distance) C4'-P energy: -28.943
bonds (distance) P-C4' energy: -40.043
flat angles C4'-P-C4' energy: -38.293
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -54.327
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: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -569.744600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.744600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.046876 (E_RNA)
where:
Base-Base interactions energy: -392.100
where: short stacking energy: -147.343
Base-Backbone interact. energy: -0.627
local terms energy: -178.319714
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -37.548
flat angles C4'-P-C4' energy: -41.038
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -48.006
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: 9, replica: 6
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -586.925789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.925789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.738613 (E_RNA)
where:
Base-Base interactions energy: -410.772
where: short stacking energy: -168.866
Base-Backbone interact. energy: -1.130
local terms energy: -175.836478
where:
bonds (distance) C4'-P energy: -33.545
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -48.816
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: 10, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -530.972069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.972069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.467972 (E_RNA)
where:
Base-Base interactions energy: -376.849
where: short stacking energy: -141.865
Base-Backbone interact. energy: -0.167
local terms energy: -156.451738
where:
bonds (distance) C4'-P energy: -36.107
bonds (distance) P-C4' energy: -34.479
flat angles C4'-P-C4' energy: -32.871
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -39.338
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: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -706.691082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.691082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.147374 (E_RNA)
where:
Base-Base interactions energy: -493.883
where: short stacking energy: -210.948
Base-Backbone interact. energy: -0.945
local terms energy: -212.320230
where:
bonds (distance) C4'-P energy: -40.683
bonds (distance) P-C4' energy: -38.643
flat angles C4'-P-C4' energy: -36.743
flat angles P-C4'-P energy: -30.876
tors. eta vs tors. theta energy: -65.375
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: 2, replica: 9
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -702.455343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.455343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.691287 (E_RNA)
where:
Base-Base interactions energy: -493.220
where: short stacking energy: -193.245
Base-Backbone interact. energy: -0.846
local terms energy: -208.624696
where:
bonds (distance) C4'-P energy: -42.214
bonds (distance) P-C4' energy: -41.039
flat angles C4'-P-C4' energy: -40.527
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -55.991
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: 71
Temperature: 1.000000
Total energy: -662.700309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.700309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.172244 (E_RNA)
where:
Base-Base interactions energy: -457.126
where: short stacking energy: -189.369
Base-Backbone interact. energy: 0.183
local terms energy: -206.229551
where:
bonds (distance) C4'-P energy: -37.910
bonds (distance) P-C4' energy: -40.210
flat angles C4'-P-C4' energy: -42.570
flat angles P-C4'-P energy: -27.361
tors. eta vs tors. theta energy: -58.178
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: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -657.997940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.208346 (E_RNA)
where:
Base-Base interactions energy: -460.020
where: short stacking energy: -196.094
Base-Backbone interact. energy: -0.157
local terms energy: -199.031827
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -35.163
flat angles C4'-P-C4' energy: -40.233
flat angles P-C4'-P energy: -30.420
tors. eta vs tors. theta energy: -61.560
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: 5, replica: 10
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -638.616755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.616755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.307216 (E_RNA)
where:
Base-Base interactions energy: -434.218
where: short stacking energy: -174.986
Base-Backbone interact. energy: -1.494
local terms energy: -203.594987
where:
bonds (distance) C4'-P energy: -36.799
bonds (distance) P-C4' energy: -37.263
flat angles C4'-P-C4' energy: -42.199
flat angles P-C4'-P energy: -34.189
tors. eta vs tors. theta energy: -53.146
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -635.694162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.694162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.356996 (E_RNA)
where:
Base-Base interactions energy: -438.295
where: short stacking energy: -183.192
Base-Backbone interact. energy: -0.281
local terms energy: -197.780871
where:
bonds (distance) C4'-P energy: -40.218
bonds (distance) P-C4' energy: -33.806
flat angles C4'-P-C4' energy: -40.166
flat angles P-C4'-P energy: -29.331
tors. eta vs tors. theta energy: -54.259
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: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -630.331390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.331390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.706486 (E_RNA)
where:
Base-Base interactions energy: -452.945
where: short stacking energy: -177.566
Base-Backbone interact. energy: -1.251
local terms energy: -176.510398
where:
bonds (distance) C4'-P energy: -39.631
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -50.522
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: 7
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -611.351170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.351170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.246725 (E_RNA)
where:
Base-Base interactions energy: -430.685
where: short stacking energy: -167.220
Base-Backbone interact. energy: -0.035
local terms energy: -181.526590
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -36.552
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -29.400
tors. eta vs tors. theta energy: -54.997
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: 9, replica: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -589.512950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.512950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.091495 (E_RNA)
where:
Base-Base interactions energy: -400.382
where: short stacking energy: -157.644
Base-Backbone interact. energy: -0.956
local terms energy: -188.753550
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -45.041
flat angles P-C4'-P energy: -28.980
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -568.810597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.906358 (E_RNA)
where:
Base-Base interactions energy: -377.690
where: short stacking energy: -151.200
Base-Backbone interact. energy: -1.447
local terms energy: -190.769332
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -40.945
flat angles C4'-P-C4' energy: -41.586
flat angles P-C4'-P energy: -27.821
tors. eta vs tors. theta energy: -50.013
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: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -712.623681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.623681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.993875 (E_RNA)
where:
Base-Base interactions energy: -479.855
where: short stacking energy: -199.102
Base-Backbone interact. energy: -0.800
local terms energy: -232.339092
where:
bonds (distance) C4'-P energy: -38.701
bonds (distance) P-C4' energy: -45.542
flat angles C4'-P-C4' energy: -45.269
flat angles P-C4'-P energy: -34.621
tors. eta vs tors. theta energy: -68.207
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -697.748570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.748570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.350699 (E_RNA)
where:
Base-Base interactions energy: -482.482
where: short stacking energy: -186.477
Base-Backbone interact. energy: 0.328
local terms energy: -216.196751
where:
bonds (distance) C4'-P energy: -44.389
bonds (distance) P-C4' energy: -37.385
flat angles C4'-P-C4' energy: -43.725
flat angles P-C4'-P energy: -34.845
tors. eta vs tors. theta energy: -55.853
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -678.765493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.765493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.297091 (E_RNA)
where:
Base-Base interactions energy: -490.926
where: short stacking energy: -200.184
Base-Backbone interact. energy: 1.036
local terms energy: -189.407693
where:
bonds (distance) C4'-P energy: -40.648
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -44.090
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -48.631
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: 1
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -636.886150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.886150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.453757 (E_RNA)
where:
Base-Base interactions energy: -448.661
where: short stacking energy: -190.637
Base-Backbone interact. energy: -0.429
local terms energy: -188.364122
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -36.377
flat angles C4'-P-C4' energy: -42.240
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -55.635
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -647.550678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.550678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.965488 (E_RNA)
where:
Base-Base interactions energy: -446.393
where: short stacking energy: -174.758
Base-Backbone interact. energy: -0.041
local terms energy: -201.532197
where:
bonds (distance) C4'-P energy: -39.359
bonds (distance) P-C4' energy: -39.073
flat angles C4'-P-C4' energy: -44.628
flat angles P-C4'-P energy: -30.285
tors. eta vs tors. theta energy: -48.187
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: 8
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -625.216211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.216211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.420798 (E_RNA)
where:
Base-Base interactions energy: -437.226
where: short stacking energy: -185.541
Base-Backbone interact. energy: -1.213
local terms energy: -187.981650
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -36.572
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -29.767
tors. eta vs tors. theta energy: -53.283
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -634.503913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.503913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.738973 (E_RNA)
where:
Base-Base interactions energy: -435.110
where: short stacking energy: -178.678
Base-Backbone interact. energy: -1.759
local terms energy: -197.869577
where:
bonds (distance) C4'-P energy: -40.122
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -36.692
flat angles P-C4'-P energy: -29.680
tors. eta vs tors. theta energy: -55.932
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: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -607.837249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.837249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.224411 (E_RNA)
where:
Base-Base interactions energy: -429.399
where: short stacking energy: -181.813
Base-Backbone interact. energy: -0.874
local terms energy: -177.950994
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -51.461
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: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -576.825173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.590249 (E_RNA)
where:
Base-Base interactions energy: -401.774
where: short stacking energy: -165.028
Base-Backbone interact. energy: -0.375
local terms energy: -175.440678
where:
bonds (distance) C4'-P energy: -35.028
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -46.094
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -560.672941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.672941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.105742 (E_RNA)
where:
Base-Base interactions energy: -389.407
where: short stacking energy: -158.566
Base-Backbone interact. energy: -1.200
local terms energy: -171.498252
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -51.013
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: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -703.544534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.544534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.695789 (E_RNA)
where:
Base-Base interactions energy: -482.095
where: short stacking energy: -194.184
Base-Backbone interact. energy: -0.708
local terms energy: -220.892708
where:
bonds (distance) C4'-P energy: -39.710
bonds (distance) P-C4' energy: -40.001
flat angles C4'-P-C4' energy: -47.642
flat angles P-C4'-P energy: -29.209
tors. eta vs tors. theta energy: -64.330
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: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -672.723276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.723276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.189542 (E_RNA)
where:
Base-Base interactions energy: -461.881
where: short stacking energy: -184.565
Base-Backbone interact. energy: -0.273
local terms energy: -211.035722
where:
bonds (distance) C4'-P energy: -40.356
bonds (distance) P-C4' energy: -39.004
flat angles C4'-P-C4' energy: -42.143
flat angles P-C4'-P energy: -35.899
tors. eta vs tors. theta energy: -53.635
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: 3, replica: 9
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -671.947618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.947618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.223873 (E_RNA)
where:
Base-Base interactions energy: -459.546
where: short stacking energy: -185.327
Base-Backbone interact. energy: 0.057
local terms energy: -212.734742
where:
bonds (distance) C4'-P energy: -40.617
bonds (distance) P-C4' energy: -38.097
flat angles C4'-P-C4' energy: -44.511
flat angles P-C4'-P energy: -32.991
tors. eta vs tors. theta energy: -56.519
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -654.508542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.508542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.501855 (E_RNA)
where:
Base-Base interactions energy: -446.053
where: short stacking energy: -193.689
Base-Backbone interact. energy: -0.060
local terms energy: -209.389340
where:
bonds (distance) C4'-P energy: -38.783
bonds (distance) P-C4' energy: -41.909
flat angles C4'-P-C4' energy: -41.552
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -59.596
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -650.346335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.346335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.801020 (E_RNA)
where:
Base-Base interactions energy: -454.475
where: short stacking energy: -194.102
Base-Backbone interact. energy: -0.486
local terms energy: -195.840233
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -35.558
flat angles C4'-P-C4' energy: -47.019
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -62.963
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: 7
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -639.274029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.274029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.984928 (E_RNA)
where:
Base-Base interactions energy: -441.209
where: short stacking energy: -177.990
Base-Backbone interact. energy: -2.330
local terms energy: -196.446273
where:
bonds (distance) C4'-P energy: -37.812
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -41.733
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -53.867
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: 7, replica: 8
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -619.458449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.458449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.985692 (E_RNA)
where:
Base-Base interactions energy: -437.436
where: short stacking energy: -181.228
Base-Backbone interact. energy: -0.269
local terms energy: -182.281122
where:
bonds (distance) C4'-P energy: -36.040
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -36.070
flat angles P-C4'-P energy: -27.391
tors. eta vs tors. theta energy: -52.494
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: 8, replica: 2
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -601.276136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.276136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.336178 (E_RNA)
where:
Base-Base interactions energy: -406.215
where: short stacking energy: -166.067
Base-Backbone interact. energy: -1.194
local terms energy: -194.927796
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -34.959
flat angles C4'-P-C4' energy: -47.981
flat angles P-C4'-P energy: -30.392
tors. eta vs tors. theta energy: -50.674
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: 9, replica: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -578.018865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.018865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.514518 (E_RNA)
where:
Base-Base interactions energy: -407.849
where: short stacking energy: -172.606
Base-Backbone interact. energy: -0.210
local terms energy: -174.454650
where:
bonds (distance) C4'-P energy: -34.027
bonds (distance) P-C4' energy: -37.576
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 4.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -561.967169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.176850 (E_RNA)
where:
Base-Base interactions energy: -382.277
where: short stacking energy: -153.510
Base-Backbone interact. energy: 1.619
local terms energy: -185.518803
where:
bonds (distance) C4'-P energy: -33.729
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -42.605
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -53.491
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -708.416226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.416226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.053605 (E_RNA)
where:
Base-Base interactions energy: -484.192
where: short stacking energy: -186.176
Base-Backbone interact. energy: -0.320
local terms energy: -224.541624
where:
bonds (distance) C4'-P energy: -41.132
bonds (distance) P-C4' energy: -44.921
flat angles C4'-P-C4' energy: -43.185
flat angles P-C4'-P energy: -39.568
tors. eta vs tors. theta energy: -55.736
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -688.720991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.720991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.199749 (E_RNA)
where:
Base-Base interactions energy: -477.947
where: short stacking energy: -193.976
Base-Backbone interact. energy: -0.255
local terms energy: -210.998508
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -40.663
flat angles C4'-P-C4' energy: -42.149
flat angles P-C4'-P energy: -34.591
tors. eta vs tors. theta energy: -60.596
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -669.758385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.758385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.545845 (E_RNA)
where:
Base-Base interactions energy: -473.012
where: short stacking energy: -179.443
Base-Backbone interact. energy: 0.481
local terms energy: -198.014259
where:
bonds (distance) C4'-P energy: -36.116
bonds (distance) P-C4' energy: -36.188
flat angles C4'-P-C4' energy: -40.927
flat angles P-C4'-P energy: -33.795
tors. eta vs tors. theta energy: -50.988
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -661.898241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.898241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.039939 (E_RNA)
where:
Base-Base interactions energy: -469.103
where: short stacking energy: -195.111
Base-Backbone interact. energy: -0.575
local terms energy: -192.361724
where:
bonds (distance) C4'-P energy: -33.044
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -46.496
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -58.104
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -644.509521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.509521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.132057 (E_RNA)
where:
Base-Base interactions energy: -443.138
where: short stacking energy: -193.591
Base-Backbone interact. energy: -1.131
local terms energy: -200.862319
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -41.044
flat angles C4'-P-C4' energy: -36.586
flat angles P-C4'-P energy: -30.019
tors. eta vs tors. theta energy: -60.470
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: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -632.981250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.981250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.506214 (E_RNA)
where:
Base-Base interactions energy: -449.796
where: short stacking energy: -178.070
Base-Backbone interact. energy: -0.089
local terms energy: -183.620945
where:
bonds (distance) C4'-P energy: -38.393
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -38.690
flat angles P-C4'-P energy: -27.063
tors. eta vs tors. theta energy: -54.255
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: 2
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -613.249431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.249431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.302965 (E_RNA)
where:
Base-Base interactions energy: -431.141
where: short stacking energy: -188.091
Base-Backbone interact. energy: 0.253
local terms energy: -183.415717
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -35.499
flat angles C4'-P-C4' energy: -40.608
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -51.059
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: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -582.316453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.316453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.779004 (E_RNA)
where:
Base-Base interactions energy: -425.488
where: short stacking energy: -170.586
Base-Backbone interact. energy: -1.137
local terms energy: -158.154083
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -24.159
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -44.037
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -594.712892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.712892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.201111 (E_RNA)
where:
Base-Base interactions energy: -424.414
where: short stacking energy: -168.251
Base-Backbone interact. energy: -2.592
local terms energy: -168.195094
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -50.744
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: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -576.470234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.470234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.770656 (E_RNA)
where:
Base-Base interactions energy: -407.257
where: short stacking energy: -170.598
Base-Backbone interact. energy: -0.746
local terms energy: -168.767356
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -37.513
flat angles P-C4'-P energy: -30.519
tors. eta vs tors. theta energy: -50.146
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: 1, replica: 5
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -703.713172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.713172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.238636 (E_RNA)
where:
Base-Base interactions energy: -486.289
where: short stacking energy: -187.227
Base-Backbone interact. energy: -0.192
local terms energy: -217.757326
where:
bonds (distance) C4'-P energy: -45.029
bonds (distance) P-C4' energy: -37.384
flat angles C4'-P-C4' energy: -46.933
flat angles P-C4'-P energy: -32.253
tors. eta vs tors. theta energy: -56.158
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -688.688824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.688824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.604402 (E_RNA)
where:
Base-Base interactions energy: -483.592
where: short stacking energy: -188.810
Base-Backbone interact. energy: -0.395
local terms energy: -205.617432
where:
bonds (distance) C4'-P energy: -37.881
bonds (distance) P-C4' energy: -41.088
flat angles C4'-P-C4' energy: -42.104
flat angles P-C4'-P energy: -31.384
tors. eta vs tors. theta energy: -53.160
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -678.985708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.985708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.357681 (E_RNA)
where:
Base-Base interactions energy: -468.618
where: short stacking energy: -194.249
Base-Backbone interact. energy: -0.140
local terms energy: -210.599349
where:
bonds (distance) C4'-P energy: -34.939
bonds (distance) P-C4' energy: -40.000
flat angles C4'-P-C4' energy: -46.585
flat angles P-C4'-P energy: -29.152
tors. eta vs tors. theta energy: -59.924
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: 4, replica: 9
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -658.264010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.721323 (E_RNA)
where:
Base-Base interactions energy: -466.846
where: short stacking energy: -196.152
Base-Backbone interact. energy: -0.190
local terms energy: -191.685567
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -37.410
flat angles C4'-P-C4' energy: -40.173
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -59.275
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: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -634.466533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.466533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.679304 (E_RNA)
where:
Base-Base interactions energy: -425.228
where: short stacking energy: -178.680
Base-Backbone interact. energy: 1.123
local terms energy: -210.573917
where:
bonds (distance) C4'-P energy: -44.827
bonds (distance) P-C4' energy: -42.737
flat angles C4'-P-C4' energy: -44.721
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -52.081
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: 6, replica: 7
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -629.398159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.398159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.430769 (E_RNA)
where:
Base-Base interactions energy: -448.380
where: short stacking energy: -166.217
Base-Backbone interact. energy: -0.232
local terms energy: -181.818423
where:
bonds (distance) C4'-P energy: -35.157
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -41.669
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -51.875
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: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -595.289052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.289052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.860951 (E_RNA)
where:
Base-Base interactions energy: -417.977
where: short stacking energy: -173.882
Base-Backbone interact. energy: -0.445
local terms energy: -177.438759
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -39.620
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -54.543
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: 75
Temperature: 1.250000
Total energy: -600.693803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.693803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.246213 (E_RNA)
where:
Base-Base interactions energy: -418.974
where: short stacking energy: -167.032
Base-Backbone interact. energy: -0.189
local terms energy: -182.083340
where:
bonds (distance) C4'-P energy: -36.691
bonds (distance) P-C4' energy: -36.697
flat angles C4'-P-C4' energy: -36.468
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -52.510
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -566.613926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.613926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.936621 (E_RNA)
where:
Base-Base interactions energy: -390.683
where: short stacking energy: -158.496
Base-Backbone interact. energy: -0.313
local terms energy: -175.940971
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -39.620
flat angles C4'-P-C4' energy: -38.352
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -568.757441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.836377 (E_RNA)
where:
Base-Base interactions energy: -394.362
where: short stacking energy: -155.875
Base-Backbone interact. energy: 1.394
local terms energy: -176.868483
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -38.937
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -50.607
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: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -709.425534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.425534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.882772 (E_RNA)
where:
Base-Base interactions energy: -491.347
where: short stacking energy: -202.469
Base-Backbone interact. energy: -0.991
local terms energy: -217.545695
where:
bonds (distance) C4'-P energy: -43.725
bonds (distance) P-C4' energy: -39.582
flat angles C4'-P-C4' energy: -45.692
flat angles P-C4'-P energy: -29.228
tors. eta vs tors. theta energy: -59.318
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: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -690.226525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.226525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.964465 (E_RNA)
where:
Base-Base interactions energy: -481.878
where: short stacking energy: -201.371
Base-Backbone interact. energy: -0.384
local terms energy: -208.702951
where:
bonds (distance) C4'-P energy: -36.120
bonds (distance) P-C4' energy: -40.682
flat angles C4'-P-C4' energy: -40.658
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -61.111
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -670.574689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.574689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.283913 (E_RNA)
where:
Base-Base interactions energy: -461.714
where: short stacking energy: -196.660
Base-Backbone interact. energy: 0.814
local terms energy: -210.384215
where:
bonds (distance) C4'-P energy: -41.378
bonds (distance) P-C4' energy: -37.827
flat angles C4'-P-C4' energy: -44.010
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -62.093
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: 76
Temperature: 1.050000
Total energy: -655.292040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.816265 (E_RNA)
where:
Base-Base interactions energy: -448.620
where: short stacking energy: -188.535
Base-Backbone interact. energy: 0.420
local terms energy: -207.616711
where:
bonds (distance) C4'-P energy: -39.491
bonds (distance) P-C4' energy: -36.970
flat angles C4'-P-C4' energy: -43.847
flat angles P-C4'-P energy: -31.131
tors. eta vs tors. theta energy: -56.177
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: 7
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -659.969336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.328356 (E_RNA)
where:
Base-Base interactions energy: -479.756
where: short stacking energy: -192.299
Base-Backbone interact. energy: -0.231
local terms energy: -180.341875
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -40.579
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -55.824
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -627.842236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.560208 (E_RNA)
where:
Base-Base interactions energy: -424.620
where: short stacking energy: -167.635
Base-Backbone interact. energy: -0.674
local terms energy: -203.266809
where:
bonds (distance) C4'-P energy: -36.013
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -41.920
flat angles P-C4'-P energy: -32.485
tors. eta vs tors. theta energy: -55.877
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -600.821069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.821069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.953657 (E_RNA)
where:
Base-Base interactions energy: -413.989
where: short stacking energy: -179.600
Base-Backbone interact. energy: -0.920
local terms energy: -186.044950
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -43.032
flat angles P-C4'-P energy: -27.509
tors. eta vs tors. theta energy: -50.651
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: 8, replica: 4
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -609.875710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.875710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.317508 (E_RNA)
where:
Base-Base interactions energy: -431.436
where: short stacking energy: -178.747
Base-Backbone interact. energy: 1.430
local terms energy: -180.311403
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -38.237
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -54.632
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: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -585.802026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.802026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.741644 (E_RNA)
where:
Base-Base interactions energy: -412.143
where: short stacking energy: -169.732
Base-Backbone interact. energy: -0.067
local terms energy: -174.531472
where:
bonds (distance) C4'-P energy: -35.627
bonds (distance) P-C4' energy: -21.657
flat angles C4'-P-C4' energy: -42.078
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -54.623
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: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -564.701129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.701129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.890040 (E_RNA)
where:
Base-Base interactions energy: -405.159
where: short stacking energy: -156.364
Base-Backbone interact. energy: -0.322
local terms energy: -160.409200
where:
bonds (distance) C4'-P energy: -31.026
bonds (distance) P-C4' energy: -34.199
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -26.016
tors. eta vs tors. theta energy: -35.963
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: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -710.753144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.753144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.918883 (E_RNA)
where:
Base-Base interactions energy: -500.057
where: short stacking energy: -200.889
Base-Backbone interact. energy: -0.778
local terms energy: -210.084658
where:
bonds (distance) C4'-P energy: -40.082
bonds (distance) P-C4' energy: -35.916
flat angles C4'-P-C4' energy: -43.230
flat angles P-C4'-P energy: -32.359
tors. eta vs tors. theta energy: -58.496
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: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -684.907445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.907445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.259842 (E_RNA)
where:
Base-Base interactions energy: -466.084
where: short stacking energy: -195.682
Base-Backbone interact. energy: -0.718
local terms energy: -218.458224
where:
bonds (distance) C4'-P energy: -42.949
bonds (distance) P-C4' energy: -39.125
flat angles C4'-P-C4' energy: -39.878
flat angles P-C4'-P energy: -33.984
tors. eta vs tors. theta energy: -62.521
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: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -677.656782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.656782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.769085 (E_RNA)
where:
Base-Base interactions energy: -464.659
where: short stacking energy: -190.136
Base-Backbone interact. energy: -0.493
local terms energy: -212.616987
where:
bonds (distance) C4'-P energy: -40.612
bonds (distance) P-C4' energy: -40.703
flat angles C4'-P-C4' energy: -43.359
flat angles P-C4'-P energy: -29.157
tors. eta vs tors. theta energy: -58.786
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: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -669.229233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.229233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.481329 (E_RNA)
where:
Base-Base interactions energy: -481.505
where: short stacking energy: -203.699
Base-Backbone interact. energy: -0.748
local terms energy: -187.227659
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -38.370
flat angles C4'-P-C4' energy: -39.655
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -57.900
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -642.254683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.254683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.715172 (E_RNA)
where:
Base-Base interactions energy: -433.822
where: short stacking energy: -178.802
Base-Backbone interact. energy: 0.700
local terms energy: -209.593011
where:
bonds (distance) C4'-P energy: -43.207
bonds (distance) P-C4' energy: -37.720
flat angles C4'-P-C4' energy: -40.905
flat angles P-C4'-P energy: -29.763
tors. eta vs tors. theta energy: -57.997
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: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -633.724757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.724757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.952572 (E_RNA)
where:
Base-Base interactions energy: -444.589
where: short stacking energy: -174.096
Base-Backbone interact. energy: -1.964
local terms energy: -187.399624
where:
bonds (distance) C4'-P energy: -37.039
bonds (distance) P-C4' energy: -33.361
flat angles C4'-P-C4' energy: -37.874
flat angles P-C4'-P energy: -27.256
tors. eta vs tors. theta energy: -51.869
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: 2
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -585.588344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.588344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.086441 (E_RNA)
where:
Base-Base interactions energy: -402.085
where: short stacking energy: -164.932
Base-Backbone interact. energy: -1.070
local terms energy: -183.931660
where:
bonds (distance) C4'-P energy: -34.055
bonds (distance) P-C4' energy: -37.469
flat angles C4'-P-C4' energy: -40.475
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -46.790
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -585.098046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.284659 (E_RNA)
where:
Base-Base interactions energy: -406.811
where: short stacking energy: -153.074
Base-Backbone interact. energy: -0.127
local terms energy: -179.346719
where:
bonds (distance) C4'-P energy: -35.941
bonds (distance) P-C4' energy: -35.128
flat angles C4'-P-C4' energy: -39.914
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -46.568
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -588.443844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.932143 (E_RNA)
where:
Base-Base interactions energy: -412.416
where: short stacking energy: -161.558
Base-Backbone interact. energy: -2.163
local terms energy: -174.352645
where:
bonds (distance) C4'-P energy: -42.262
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -41.181
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -39.492
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: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -581.222050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.222050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.778143 (E_RNA)
where:
Base-Base interactions energy: -402.777
where: short stacking energy: -157.790
Base-Backbone interact. energy: -0.170
local terms energy: -178.831596
where:
bonds (distance) C4'-P energy: -35.228
bonds (distance) P-C4' energy: -34.069
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -48.906
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: 1, replica: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -709.795375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.795375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.316810 (E_RNA)
where:
Base-Base interactions energy: -499.257
where: short stacking energy: -212.628
Base-Backbone interact. energy: -0.420
local terms energy: -210.639400
where:
bonds (distance) C4'-P energy: -34.027
bonds (distance) P-C4' energy: -42.712
flat angles C4'-P-C4' energy: -41.529
flat angles P-C4'-P energy: -29.398
tors. eta vs tors. theta energy: -62.973
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -686.654811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.654811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.003211 (E_RNA)
where:
Base-Base interactions energy: -469.160
where: short stacking energy: -193.001
Base-Backbone interact. energy: -0.821
local terms energy: -217.021940
where:
bonds (distance) C4'-P energy: -40.583
bonds (distance) P-C4' energy: -43.181
flat angles C4'-P-C4' energy: -44.061
flat angles P-C4'-P energy: -31.108
tors. eta vs tors. theta energy: -58.088
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: 3
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -676.870319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.870319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.097463 (E_RNA)
where:
Base-Base interactions energy: -473.983
where: short stacking energy: -182.481
Base-Backbone interact. energy: -0.291
local terms energy: -202.823679
where:
bonds (distance) C4'-P energy: -30.752
bonds (distance) P-C4' energy: -38.777
flat angles C4'-P-C4' energy: -42.931
flat angles P-C4'-P energy: -32.143
tors. eta vs tors. theta energy: -58.220
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: 7
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -657.124990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.124990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.719071 (E_RNA)
where:
Base-Base interactions energy: -464.644
where: short stacking energy: -178.657
Base-Backbone interact. energy: -0.385
local terms energy: -192.690670
where:
bonds (distance) C4'-P energy: -39.604
bonds (distance) P-C4' energy: -35.991
flat angles C4'-P-C4' energy: -43.274
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -50.954
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -643.140018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.140018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.820482 (E_RNA)
where:
Base-Base interactions energy: -452.153
where: short stacking energy: -179.489
Base-Backbone interact. energy: -1.358
local terms energy: -190.309566
where:
bonds (distance) C4'-P energy: -32.770
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -39.903
flat angles P-C4'-P energy: -28.242
tors. eta vs tors. theta energy: -59.081
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: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -666.198319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.198319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.360906 (E_RNA)
where:
Base-Base interactions energy: -460.876
where: short stacking energy: -182.900
Base-Backbone interact. energy: -1.658
local terms energy: -203.826891
where:
bonds (distance) C4'-P energy: -41.873
bonds (distance) P-C4' energy: -33.959
flat angles C4'-P-C4' energy: -37.888
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -63.407
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: 7, replica: 6
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -615.818697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.818697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.269074 (E_RNA)
where:
Base-Base interactions energy: -431.869
where: short stacking energy: -180.723
Base-Backbone interact. energy: -0.145
local terms energy: -184.254849
where:
bonds (distance) C4'-P energy: -37.071
bonds (distance) P-C4' energy: -38.948
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -56.855
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: 2
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -586.167495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.167495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.006791 (E_RNA)
where:
Base-Base interactions energy: -428.317
where: short stacking energy: -169.637
Base-Backbone interact. energy: 2.326
local terms energy: -161.015525
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -14.278
tors. eta vs tors. theta energy: -50.032
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: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -578.024064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.024064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.537131 (E_RNA)
where:
Base-Base interactions energy: -402.067
where: short stacking energy: -165.309
Base-Backbone interact. energy: -0.215
local terms energy: -176.255215
where:
bonds (distance) C4'-P energy: -38.891
bonds (distance) P-C4' energy: -33.412
flat angles C4'-P-C4' energy: -26.302
flat angles P-C4'-P energy: -26.647
tors. eta vs tors. theta energy: -51.003
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -552.182422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.182422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.304772 (E_RNA)
where:
Base-Base interactions energy: -399.408
where: short stacking energy: -170.983
Base-Backbone interact. energy: -0.590
local terms energy: -157.306255
where:
bonds (distance) C4'-P energy: -19.148
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -41.326
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -46.746
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -691.470511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.470511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.149402 (E_RNA)
where:
Base-Base interactions energy: -476.822
where: short stacking energy: -203.412
Base-Backbone interact. energy: -0.184
local terms energy: -216.144268
where:
bonds (distance) C4'-P energy: -39.059
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -42.282
flat angles P-C4'-P energy: -37.386
tors. eta vs tors. theta energy: -61.973
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -692.181215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.181215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.117044 (E_RNA)
where:
Base-Base interactions energy: -485.540
where: short stacking energy: -205.293
Base-Backbone interact. energy: -1.101
local terms energy: -206.475751
where:
bonds (distance) C4'-P energy: -33.404
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -42.783
flat angles P-C4'-P energy: -31.209
tors. eta vs tors. theta energy: -64.026
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: 3, replica: 3
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -671.843450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.843450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.832533 (E_RNA)
where:
Base-Base interactions energy: -464.073
where: short stacking energy: -191.490
Base-Backbone interact. energy: 0.234
local terms energy: -208.994130
where:
bonds (distance) C4'-P energy: -43.645
bonds (distance) P-C4' energy: -39.088
flat angles C4'-P-C4' energy: -40.761
flat angles P-C4'-P energy: -28.676
tors. eta vs tors. theta energy: -56.825
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: 4, replica: 10
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -648.533321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.533321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.580218 (E_RNA)
where:
Base-Base interactions energy: -445.254
where: short stacking energy: -168.182
Base-Backbone interact. energy: -0.314
local terms energy: -204.011987
where:
bonds (distance) C4'-P energy: -36.841
bonds (distance) P-C4' energy: -39.690
flat angles C4'-P-C4' energy: -48.280
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -52.335
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -659.190678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.190678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.606642 (E_RNA)
where:
Base-Base interactions energy: -462.938
where: short stacking energy: -186.611
Base-Backbone interact. energy: -2.190
local terms energy: -194.478161
where:
bonds (distance) C4'-P energy: -36.334
bonds (distance) P-C4' energy: -40.205
flat angles C4'-P-C4' energy: -37.211
flat angles P-C4'-P energy: -28.763
tors. eta vs tors. theta energy: -51.966
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: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -643.096899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.117667 (E_RNA)
where:
Base-Base interactions energy: -445.701
where: short stacking energy: -185.127
Base-Backbone interact. energy: -1.423
local terms energy: -196.993774
where:
bonds (distance) C4'-P energy: -41.596
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -39.003
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -56.614
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: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -622.459701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.459701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.204946 (E_RNA)
where:
Base-Base interactions energy: -423.663
where: short stacking energy: -168.527
Base-Backbone interact. energy: -0.045
local terms energy: -199.496570
where:
bonds (distance) C4'-P energy: -37.358
bonds (distance) P-C4' energy: -39.477
flat angles C4'-P-C4' energy: -45.689
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -52.988
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: 8, replica: 2
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -592.081380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.081380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.105927 (E_RNA)
where:
Base-Base interactions energy: -408.110
where: short stacking energy: -164.998
Base-Backbone interact. energy: -0.999
local terms energy: -183.996812
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -35.697
flat angles C4'-P-C4' energy: -49.840
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -48.803
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: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -570.317315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.317315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.714974 (E_RNA)
where:
Base-Base interactions energy: -404.773
where: short stacking energy: -164.415
Base-Backbone interact. energy: -1.335
local terms energy: -164.606986
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -38.011
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -45.278
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: 10, replica: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -536.777284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.777284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.922553 (E_RNA)
where:
Base-Base interactions energy: -368.343
where: short stacking energy: -155.614
Base-Backbone interact. energy: -0.241
local terms energy: -169.339198
where:
bonds (distance) C4'-P energy: -39.427
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -40.006
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: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -701.795458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.795458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.214443 (E_RNA)
where:
Base-Base interactions energy: -482.260
where: short stacking energy: -198.440
Base-Backbone interact. energy: -0.320
local terms energy: -219.634286
where:
bonds (distance) C4'-P energy: -36.355
bonds (distance) P-C4' energy: -41.238
flat angles C4'-P-C4' energy: -44.032
flat angles P-C4'-P energy: -36.752
tors. eta vs tors. theta energy: -61.258
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: 2, replica: 1
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -685.858833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.450582 (E_RNA)
where:
Base-Base interactions energy: -486.291
where: short stacking energy: -191.242
Base-Backbone interact. energy: -0.499
local terms energy: -199.660390
where:
bonds (distance) C4'-P energy: -39.576
bonds (distance) P-C4' energy: -34.977
flat angles C4'-P-C4' energy: -43.577
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -61.970
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -652.125320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.125320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.911317 (E_RNA)
where:
Base-Base interactions energy: -451.526
where: short stacking energy: -180.493
Base-Backbone interact. energy: -1.048
local terms energy: -200.336513
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -43.299
flat angles C4'-P-C4' energy: -45.381
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -54.544
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: 3
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -669.356114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.356114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.795973 (E_RNA)
where:
Base-Base interactions energy: -456.935
where: short stacking energy: -184.468
Base-Backbone interact. energy: -0.487
local terms energy: -213.373932
where:
bonds (distance) C4'-P energy: -42.554
bonds (distance) P-C4' energy: -44.478
flat angles C4'-P-C4' energy: -43.710
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -56.486
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: 5, replica: 9
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -650.468245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.951345 (E_RNA)
where:
Base-Base interactions energy: -461.078
where: short stacking energy: -185.076
Base-Backbone interact. energy: -0.180
local terms energy: -189.693715
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -40.722
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -59.764
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -647.723305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.723305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.416955 (E_RNA)
where:
Base-Base interactions energy: -439.643
where: short stacking energy: -179.143
Base-Backbone interact. energy: -2.053
local terms energy: -206.720422
where:
bonds (distance) C4'-P energy: -38.233
bonds (distance) P-C4' energy: -40.850
flat angles C4'-P-C4' energy: -38.988
flat angles P-C4'-P energy: -34.443
tors. eta vs tors. theta energy: -54.206
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -620.051109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.051109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.738742 (E_RNA)
where:
Base-Base interactions energy: -435.252
where: short stacking energy: -169.735
Base-Backbone interact. energy: 0.013
local terms energy: -185.499292
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -44.155
flat angles P-C4'-P energy: -30.454
tors. eta vs tors. theta energy: -54.226
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: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -603.366582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.328172 (E_RNA)
where:
Base-Base interactions energy: -425.645
where: short stacking energy: -178.286
Base-Backbone interact. energy: -0.608
local terms energy: -178.075004
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -29.422
tors. eta vs tors. theta energy: -45.905
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: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -574.377548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.377548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.680957 (E_RNA)
where:
Base-Base interactions energy: -423.296
where: short stacking energy: -163.322
Base-Backbone interact. energy: -0.244
local terms energy: -151.140241
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -26.737
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -46.241
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: 10, replica: 4
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -535.528398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.528398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.781860 (E_RNA)
where:
Base-Base interactions energy: -374.018
where: short stacking energy: -153.428
Base-Backbone interact. energy: -0.244
local terms energy: -162.519828
where:
bonds (distance) C4'-P energy: -33.887
bonds (distance) P-C4' energy: -35.061
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -41.759
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: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -699.825096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.825096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.123050 (E_RNA)
where:
Base-Base interactions energy: -492.385
where: short stacking energy: -200.719
Base-Backbone interact. energy: -0.281
local terms energy: -207.457185
where:
bonds (distance) C4'-P energy: -39.004
bonds (distance) P-C4' energy: -40.495
flat angles C4'-P-C4' energy: -41.911
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -58.612
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -677.672081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.672081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.065974 (E_RNA)
where:
Base-Base interactions energy: -467.760
where: short stacking energy: -188.041
Base-Backbone interact. energy: 0.638
local terms energy: -210.943233
where:
bonds (distance) C4'-P energy: -36.551
bonds (distance) P-C4' energy: -43.716
flat angles C4'-P-C4' energy: -46.030
flat angles P-C4'-P energy: -29.899
tors. eta vs tors. theta energy: -54.748
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: 10
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -673.873433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.873433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.225028 (E_RNA)
where:
Base-Base interactions energy: -467.786
where: short stacking energy: -175.616
Base-Backbone interact. energy: 0.636
local terms energy: -207.074685
where:
bonds (distance) C4'-P energy: -40.609
bonds (distance) P-C4' energy: -46.173
flat angles C4'-P-C4' energy: -43.302
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -51.040
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -662.117270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.841477 (E_RNA)
where:
Base-Base interactions energy: -455.033
where: short stacking energy: -180.159
Base-Backbone interact. energy: -0.628
local terms energy: -208.180791
where:
bonds (distance) C4'-P energy: -39.339
bonds (distance) P-C4' energy: -41.411
flat angles C4'-P-C4' energy: -41.347
flat angles P-C4'-P energy: -28.160
tors. eta vs tors. theta energy: -57.923
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -647.695090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.400029 (E_RNA)
where:
Base-Base interactions energy: -451.114
where: short stacking energy: -175.445
Base-Backbone interact. energy: -0.612
local terms energy: -196.674565
where:
bonds (distance) C4'-P energy: -34.193
bonds (distance) P-C4' energy: -38.773
flat angles C4'-P-C4' energy: -43.086
flat angles P-C4'-P energy: -30.354
tors. eta vs tors. theta energy: -50.268
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: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -648.966160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.966160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.944151 (E_RNA)
where:
Base-Base interactions energy: -446.543
where: short stacking energy: -188.478
Base-Backbone interact. energy: 0.434
local terms energy: -203.835396
where:
bonds (distance) C4'-P energy: -38.098
bonds (distance) P-C4' energy: -38.602
flat angles C4'-P-C4' energy: -44.719
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -57.591
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -637.948615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.948615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.637847 (E_RNA)
where:
Base-Base interactions energy: -445.305
where: short stacking energy: -180.564
Base-Backbone interact. energy: -1.206
local terms energy: -192.126963
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -36.257
flat angles C4'-P-C4' energy: -40.645
flat angles P-C4'-P energy: -29.224
tors. eta vs tors. theta energy: -58.447
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -590.499519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.499519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.578324 (E_RNA)
where:
Base-Base interactions energy: -405.974
where: short stacking energy: -155.257
Base-Backbone interact. energy: -0.655
local terms energy: -184.949522
where:
bonds (distance) C4'-P energy: -44.737
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -39.419
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -48.431
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: 9, replica: 6
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -598.648883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.648883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.646383 (E_RNA)
where:
Base-Base interactions energy: -422.587
where: short stacking energy: -169.636
Base-Backbone interact. energy: -0.938
local terms energy: -176.122049
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -38.712
flat angles C4'-P-C4' energy: -36.108
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -47.362
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: 10, replica: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -540.137809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.137809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.234686 (E_RNA)
where:
Base-Base interactions energy: -388.502
where: short stacking energy: -146.768
Base-Backbone interact. energy: -0.827
local terms energy: -151.906599
where:
bonds (distance) C4'-P energy: -36.080
bonds (distance) P-C4' energy: -37.049
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -31.252
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -694.344349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.344349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.695674 (E_RNA)
where:
Base-Base interactions energy: -488.474
where: short stacking energy: -197.127
Base-Backbone interact. energy: -0.780
local terms energy: -205.441603
where:
bonds (distance) C4'-P energy: -35.176
bonds (distance) P-C4' energy: -42.608
flat angles C4'-P-C4' energy: -40.708
flat angles P-C4'-P energy: -30.210
tors. eta vs tors. theta energy: -56.739
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: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -691.013837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.598544 (E_RNA)
where:
Base-Base interactions energy: -483.405
where: short stacking energy: -195.826
Base-Backbone interact. energy: -0.910
local terms energy: -207.283478
where:
bonds (distance) C4'-P energy: -40.519
bonds (distance) P-C4' energy: -42.443
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -30.411
tors. eta vs tors. theta energy: -58.698
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -676.024072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.024072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.206792 (E_RNA)
where:
Base-Base interactions energy: -473.416
where: short stacking energy: -178.325
Base-Backbone interact. energy: -0.571
local terms energy: -203.219821
where:
bonds (distance) C4'-P energy: -38.586
bonds (distance) P-C4' energy: -39.935
flat angles C4'-P-C4' energy: -43.071
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -55.196
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: 4, replica: 3
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -666.251549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.251549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.843184 (E_RNA)
where:
Base-Base interactions energy: -460.696
where: short stacking energy: -188.143
Base-Backbone interact. energy: -0.278
local terms energy: -205.868640
where:
bonds (distance) C4'-P energy: -39.922
bonds (distance) P-C4' energy: -34.855
flat angles C4'-P-C4' energy: -45.230
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -60.047
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: 9
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -668.490352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.490352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.153000 (E_RNA)
where:
Base-Base interactions energy: -468.973
where: short stacking energy: -183.406
Base-Backbone interact. energy: -0.610
local terms energy: -199.569567
where:
bonds (distance) C4'-P energy: -31.809
bonds (distance) P-C4' energy: -41.476
flat angles C4'-P-C4' energy: -40.397
flat angles P-C4'-P energy: -30.838
tors. eta vs tors. theta energy: -55.050
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -630.028290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.028290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.876763 (E_RNA)
where:
Base-Base interactions energy: -444.860
where: short stacking energy: -189.809
Base-Backbone interact. energy: -0.008
local terms energy: -186.008585
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -38.578
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -57.667
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -621.064069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.064069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.957341 (E_RNA)
where:
Base-Base interactions energy: -431.404
where: short stacking energy: -179.650
Base-Backbone interact. energy: -1.618
local terms energy: -190.935907
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -39.622
flat angles C4'-P-C4' energy: -46.320
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -51.176
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -596.769101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.769101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.395991 (E_RNA)
where:
Base-Base interactions energy: -418.266
where: short stacking energy: -178.678
Base-Backbone interact. energy: -0.146
local terms energy: -179.984243
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -36.939
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -26.193
tors. eta vs tors. theta energy: -52.647
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -556.043713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.043713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.027209 (E_RNA)
where:
Base-Base interactions energy: -378.783
where: short stacking energy: -148.459
Base-Backbone interact. energy: -0.784
local terms energy: -177.460073
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -39.580
flat angles C4'-P-C4' energy: -42.080
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -43.221
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: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -548.436912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.436912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.046550 (E_RNA)
where:
Base-Base interactions energy: -380.975
where: short stacking energy: -159.985
Base-Backbone interact. energy: -0.251
local terms energy: -168.820867
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -42.970
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -50.595
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -707.465377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.465377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.053503 (E_RNA)
where:
Base-Base interactions energy: -494.459
where: short stacking energy: -201.023
Base-Backbone interact. energy: -0.149
local terms energy: -213.445410
where:
bonds (distance) C4'-P energy: -41.712
bonds (distance) P-C4' energy: -41.646
flat angles C4'-P-C4' energy: -46.131
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -57.435
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: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -681.981626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.981626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.292038 (E_RNA)
where:
Base-Base interactions energy: -469.225
where: short stacking energy: -201.439
Base-Backbone interact. energy: 0.847
local terms energy: -213.914257
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -41.476
flat angles C4'-P-C4' energy: -47.477
flat angles P-C4'-P energy: -34.646
tors. eta vs tors. theta energy: -60.800
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: 10
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -659.077001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.077001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.740372 (E_RNA)
where:
Base-Base interactions energy: -458.914
where: short stacking energy: -173.285
Base-Backbone interact. energy: -0.583
local terms energy: -200.243494
where:
bonds (distance) C4'-P energy: -32.131
bonds (distance) P-C4' energy: -37.310
flat angles C4'-P-C4' energy: -42.559
flat angles P-C4'-P energy: -30.660
tors. eta vs tors. theta energy: -57.584
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: 4, replica: 9
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -671.259895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.259895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.312517 (E_RNA)
where:
Base-Base interactions energy: -481.169
where: short stacking energy: -176.951
Base-Backbone interact. energy: -0.365
local terms energy: -190.778916
where:
bonds (distance) C4'-P energy: -33.533
bonds (distance) P-C4' energy: -40.647
flat angles C4'-P-C4' energy: -35.560
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -53.670
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -641.437790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.541405 (E_RNA)
where:
Base-Base interactions energy: -444.884
where: short stacking energy: -176.372
Base-Backbone interact. energy: 0.423
local terms energy: -198.081217
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -37.397
flat angles C4'-P-C4' energy: -45.351
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -55.817
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -626.932476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.932476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.486154 (E_RNA)
where:
Base-Base interactions energy: -441.910
where: short stacking energy: -172.881
Base-Backbone interact. energy: -0.720
local terms energy: -184.856241
where:
bonds (distance) C4'-P energy: -35.637
bonds (distance) P-C4' energy: -37.414
flat angles C4'-P-C4' energy: -36.771
flat angles P-C4'-P energy: -29.526
tors. eta vs tors. theta energy: -45.508
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: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -628.461949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.461949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.072034 (E_RNA)
where:
Base-Base interactions energy: -429.976
where: short stacking energy: -186.357
Base-Backbone interact. energy: -0.994
local terms energy: -198.102383
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -34.187
flat angles C4'-P-C4' energy: -41.222
flat angles P-C4'-P energy: -34.088
tors. eta vs tors. theta energy: -57.218
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: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -596.070533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.070533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.906930 (E_RNA)
where:
Base-Base interactions energy: -429.978
where: short stacking energy: -170.773
Base-Backbone interact. energy: -0.384
local terms energy: -166.544919
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -38.596
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -45.094
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: 9, replica: 4
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -544.807743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.807743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.083781 (E_RNA)
where:
Base-Base interactions energy: -390.043
where: short stacking energy: -157.551
Base-Backbone interact. energy: -0.235
local terms energy: -155.806474
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -37.086
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -37.018
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -570.612463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.612463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.021894 (E_RNA)
where:
Base-Base interactions energy: -399.174
where: short stacking energy: -166.586
Base-Backbone interact. energy: -0.171
local terms energy: -172.676732
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -56.760
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: 1, replica: 5
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -711.169868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.169868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.435426 (E_RNA)
where:
Base-Base interactions energy: -480.615
where: short stacking energy: -200.511
Base-Backbone interact. energy: -0.062
local terms energy: -230.758929
where:
bonds (distance) C4'-P energy: -40.823
bonds (distance) P-C4' energy: -46.188
flat angles C4'-P-C4' energy: -43.643
flat angles P-C4'-P energy: -37.228
tors. eta vs tors. theta energy: -62.877
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -686.592613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.592613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.150762 (E_RNA)
where:
Base-Base interactions energy: -477.279
where: short stacking energy: -199.314
Base-Backbone interact. energy: -0.460
local terms energy: -209.411522
where:
bonds (distance) C4'-P energy: -41.272
bonds (distance) P-C4' energy: -37.973
flat angles C4'-P-C4' energy: -40.545
flat angles P-C4'-P energy: -31.935
tors. eta vs tors. theta energy: -57.687
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: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -669.687116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.687116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.730346 (E_RNA)
where:
Base-Base interactions energy: -460.126
where: short stacking energy: -187.260
Base-Backbone interact. energy: -0.919
local terms energy: -209.685283
where:
bonds (distance) C4'-P energy: -37.719
bonds (distance) P-C4' energy: -44.871
flat angles C4'-P-C4' energy: -45.254
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -58.403
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: 9
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -688.087655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.087655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.787626 (E_RNA)
where:
Base-Base interactions energy: -480.578
where: short stacking energy: -184.863
Base-Backbone interact. energy: -0.409
local terms energy: -207.801063
where:
bonds (distance) C4'-P energy: -38.315
bonds (distance) P-C4' energy: -39.203
flat angles C4'-P-C4' energy: -41.657
flat angles P-C4'-P energy: -29.926
tors. eta vs tors. theta energy: -58.700
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -655.148769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.148769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.986164 (E_RNA)
where:
Base-Base interactions energy: -452.553
where: short stacking energy: -184.040
Base-Backbone interact. energy: -0.520
local terms energy: -202.912852
where:
bonds (distance) C4'-P energy: -36.410
bonds (distance) P-C4' energy: -37.973
flat angles C4'-P-C4' energy: -43.940
flat angles P-C4'-P energy: -30.802
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -615.400030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.694715 (E_RNA)
where:
Base-Base interactions energy: -445.796
where: short stacking energy: -177.327
Base-Backbone interact. energy: 1.258
local terms energy: -171.156698
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -41.312
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -16.987
tors. eta vs tors. theta energy: -51.915
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -615.304693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.304693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.861199 (E_RNA)
where:
Base-Base interactions energy: -425.545
where: short stacking energy: -169.384
Base-Backbone interact. energy: 2.265
local terms energy: -192.581300
where:
bonds (distance) C4'-P energy: -35.320
bonds (distance) P-C4' energy: -35.441
flat angles C4'-P-C4' energy: -38.968
flat angles P-C4'-P energy: -31.290
tors. eta vs tors. theta energy: -51.562
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: 8
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -581.280003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.280003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.777429 (E_RNA)
where:
Base-Base interactions energy: -427.738
where: short stacking energy: -177.515
Base-Backbone interact. energy: -1.185
local terms energy: -152.854375
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -54.329
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: 4
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -590.798690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.798690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.908794 (E_RNA)
where:
Base-Base interactions energy: -424.048
where: short stacking energy: -173.715
Base-Backbone interact. energy: -0.690
local terms energy: -167.171324
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -37.701
flat angles C4'-P-C4' energy: -36.647
flat angles P-C4'-P energy: -11.598
tors. eta vs tors. theta energy: -48.017
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: 10, replica: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -566.722800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.722800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.329252 (E_RNA)
where:
Base-Base interactions energy: -391.048
where: short stacking energy: -157.630
Base-Backbone interact. energy: 0.446
local terms energy: -177.727137
where:
bonds (distance) C4'-P energy: -37.020
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -52.637
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -704.446042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.446042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.665603 (E_RNA)
where:
Base-Base interactions energy: -480.163
where: short stacking energy: -201.683
Base-Backbone interact. energy: -0.725
local terms energy: -223.778184
where:
bonds (distance) C4'-P energy: -41.859
bonds (distance) P-C4' energy: -33.465
flat angles C4'-P-C4' energy: -48.173
flat angles P-C4'-P energy: -34.730
tors. eta vs tors. theta energy: -65.551
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -681.884044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.884044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.533171 (E_RNA)
where:
Base-Base interactions energy: -488.604
where: short stacking energy: -182.450
Base-Backbone interact. energy: 0.282
local terms energy: -194.211333
where:
bonds (distance) C4'-P energy: -40.208
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -39.585
flat angles P-C4'-P energy: -28.063
tors. eta vs tors. theta energy: -53.877
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: 3, replica: 1
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -670.730225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.090826 (E_RNA)
where:
Base-Base interactions energy: -457.690
where: short stacking energy: -178.007
Base-Backbone interact. energy: -0.586
local terms energy: -212.815245
where:
bonds (distance) C4'-P energy: -36.531
bonds (distance) P-C4' energy: -40.533
flat angles C4'-P-C4' energy: -46.513
flat angles P-C4'-P energy: -32.927
tors. eta vs tors. theta energy: -56.312
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: 3
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -654.163355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.163355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.739100 (E_RNA)
where:
Base-Base interactions energy: -444.400
where: short stacking energy: -179.365
Base-Backbone interact. energy: -0.806
local terms energy: -209.532591
where:
bonds (distance) C4'-P energy: -38.037
bonds (distance) P-C4' energy: -43.211
flat angles C4'-P-C4' energy: -44.572
flat angles P-C4'-P energy: -30.924
tors. eta vs tors. theta energy: -52.788
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: 5, replica: 9
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -663.065149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.065149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.813427 (E_RNA)
where:
Base-Base interactions energy: -463.203
where: short stacking energy: -174.186
Base-Backbone interact. energy: 1.631
local terms energy: -202.241576
where:
bonds (distance) C4'-P energy: -39.271
bonds (distance) P-C4' energy: -42.280
flat angles C4'-P-C4' energy: -42.322
flat angles P-C4'-P energy: -30.041
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -635.378399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.378399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.246188 (E_RNA)
where:
Base-Base interactions energy: -446.089
where: short stacking energy: -166.500
Base-Backbone interact. energy: 0.826
local terms energy: -190.983831
where:
bonds (distance) C4'-P energy: -35.610
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -38.270
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -54.087
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -606.918876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.547429 (E_RNA)
where:
Base-Base interactions energy: -428.223
where: short stacking energy: -173.610
Base-Backbone interact. energy: 2.332
local terms energy: -181.656776
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -42.978
flat angles C4'-P-C4' energy: -36.455
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -51.769
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -586.642642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.642642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.061515 (E_RNA)
where:
Base-Base interactions energy: -410.382
where: short stacking energy: -166.820
Base-Backbone interact. energy: 1.375
local terms energy: -178.054763
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -29.332
tors. eta vs tors. theta energy: -52.412
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: 9, replica: 8
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -586.360599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.360599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.463371 (E_RNA)
where:
Base-Base interactions energy: -410.216
where: short stacking energy: -169.573
Base-Backbone interact. energy: -0.541
local terms energy: -176.706669
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -34.856
flat angles C4'-P-C4' energy: -39.074
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -588.475239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.475239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.416316 (E_RNA)
where:
Base-Base interactions energy: -403.226
where: short stacking energy: -160.551
Base-Backbone interact. energy: -1.223
local terms energy: -184.966456
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -42.552
flat angles C4'-P-C4' energy: -33.958
flat angles P-C4'-P energy: -28.288
tors. eta vs tors. theta energy: -49.802
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: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -700.569503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.569503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.705506 (E_RNA)
where:
Base-Base interactions energy: -484.751
where: short stacking energy: -203.599
Base-Backbone interact. energy: -1.041
local terms energy: -214.913478
where:
bonds (distance) C4'-P energy: -35.490
bonds (distance) P-C4' energy: -41.551
flat angles C4'-P-C4' energy: -49.017
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -63.221
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: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -668.863560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.074697 (E_RNA)
where:
Base-Base interactions energy: -460.983
where: short stacking energy: -185.959
Base-Backbone interact. energy: -0.868
local terms energy: -207.223999
where:
bonds (distance) C4'-P energy: -37.485
bonds (distance) P-C4' energy: -41.746
flat angles C4'-P-C4' energy: -45.004
flat angles P-C4'-P energy: -29.162
tors. eta vs tors. theta energy: -53.828
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: 3, replica: 3
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -679.732336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.732336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.927275 (E_RNA)
where:
Base-Base interactions energy: -475.320
where: short stacking energy: -207.871
Base-Backbone interact. energy: -0.016
local terms energy: -204.591399
where:
bonds (distance) C4'-P energy: -35.826
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -39.852
flat angles P-C4'-P energy: -29.157
tors. eta vs tors. theta energy: -63.562
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: -661.130974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.130974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.503483 (E_RNA)
where:
Base-Base interactions energy: -460.456
where: short stacking energy: -190.998
Base-Backbone interact. energy: -1.019
local terms energy: -200.028610
where:
bonds (distance) C4'-P energy: -31.454
bonds (distance) P-C4' energy: -39.659
flat angles C4'-P-C4' energy: -43.248
flat angles P-C4'-P energy: -29.310
tors. eta vs tors. theta energy: -56.357
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -649.737463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.737463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.173058 (E_RNA)
where:
Base-Base interactions energy: -450.965
where: short stacking energy: -170.636
Base-Backbone interact. energy: -0.652
local terms energy: -198.556570
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -35.338
flat angles C4'-P-C4' energy: -42.931
flat angles P-C4'-P energy: -32.000
tors. eta vs tors. theta energy: -54.961
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -624.537330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.537330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.503805 (E_RNA)
where:
Base-Base interactions energy: -445.544
where: short stacking energy: -182.510
Base-Backbone interact. energy: -0.637
local terms energy: -179.322382
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -40.314
flat angles C4'-P-C4' energy: -36.832
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -50.068
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: 7, replica: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -625.411181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.411181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.803741 (E_RNA)
where:
Base-Base interactions energy: -442.305
where: short stacking energy: -174.266
Base-Backbone interact. energy: 0.368
local terms energy: -183.866502
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -35.866
flat angles C4'-P-C4' energy: -37.713
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -54.045
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: 8, replica: 2
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -572.135251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.135251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.893391 (E_RNA)
where:
Base-Base interactions energy: -411.832
where: short stacking energy: -158.643
Base-Backbone interact. energy: 1.608
local terms energy: -162.668793
where:
bonds (distance) C4'-P energy: -35.093
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -43.180
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: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -607.729050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.729050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.065350 (E_RNA)
where:
Base-Base interactions energy: -418.946
where: short stacking energy: -171.315
Base-Backbone interact. energy: 0.581
local terms energy: -192.700749
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -36.356
flat angles C4'-P-C4' energy: -43.866
flat angles P-C4'-P energy: -29.460
tors. eta vs tors. theta energy: -51.336
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -541.945069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.945069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.043143 (E_RNA)
where:
Base-Base interactions energy: -385.846
where: short stacking energy: -149.724
Base-Backbone interact. energy: -0.243
local terms energy: -156.954266
where:
bonds (distance) C4'-P energy: -34.159
bonds (distance) P-C4' energy: -35.986
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -39.648
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -707.563454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.563454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.646234 (E_RNA)
where:
Base-Base interactions energy: -488.788
where: short stacking energy: -198.696
Base-Backbone interact. energy: -0.354
local terms energy: -218.504141
where:
bonds (distance) C4'-P energy: -42.826
bonds (distance) P-C4' energy: -40.875
flat angles C4'-P-C4' energy: -43.649
flat angles P-C4'-P energy: -28.703
tors. eta vs tors. theta energy: -62.452
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: 3
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -687.792517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.792517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.427268 (E_RNA)
where:
Base-Base interactions energy: -470.440
where: short stacking energy: -197.009
Base-Backbone interact. energy: -0.583
local terms energy: -217.403420
where:
bonds (distance) C4'-P energy: -38.821
bonds (distance) P-C4' energy: -39.701
flat angles C4'-P-C4' energy: -45.475
flat angles P-C4'-P energy: -32.061
tors. eta vs tors. theta energy: -61.345
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -655.592743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.592743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.500160 (E_RNA)
where:
Base-Base interactions energy: -464.785
where: short stacking energy: -190.354
Base-Backbone interact. energy: 0.728
local terms energy: -192.442778
where:
bonds (distance) C4'-P energy: -40.225
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -41.689
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -51.233
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: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -666.552616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.552616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.036836 (E_RNA)
where:
Base-Base interactions energy: -468.769
where: short stacking energy: -176.106
Base-Backbone interact. energy: 2.835
local terms energy: -201.102624
where:
bonds (distance) C4'-P energy: -38.381
bonds (distance) P-C4' energy: -37.856
flat angles C4'-P-C4' energy: -38.894
flat angles P-C4'-P energy: -33.285
tors. eta vs tors. theta energy: -52.687
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -658.071218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.071218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.737435 (E_RNA)
where:
Base-Base interactions energy: -451.338
where: short stacking energy: -179.524
Base-Backbone interact. energy: -1.814
local terms energy: -205.585205
where:
bonds (distance) C4'-P energy: -46.595
bonds (distance) P-C4' energy: -30.842
flat angles C4'-P-C4' energy: -43.878
flat angles P-C4'-P energy: -31.632
tors. eta vs tors. theta energy: -52.637
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: 4
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -624.059466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.059466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.810102 (E_RNA)
where:
Base-Base interactions energy: -440.377
where: short stacking energy: -187.478
Base-Backbone interact. energy: 1.811
local terms energy: -186.243888
where:
bonds (distance) C4'-P energy: -35.740
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -36.834
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -60.803
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: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -614.959085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.959085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.444997 (E_RNA)
where:
Base-Base interactions energy: -419.243
where: short stacking energy: -173.789
Base-Backbone interact. energy: -2.411
local terms energy: -193.790673
where:
bonds (distance) C4'-P energy: -38.887
bonds (distance) P-C4' energy: -32.861
flat angles C4'-P-C4' energy: -38.345
flat angles P-C4'-P energy: -29.164
tors. eta vs tors. theta energy: -54.533
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: 6
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -597.563536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.563536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.066048 (E_RNA)
where:
Base-Base interactions energy: -409.506
where: short stacking energy: -158.870
Base-Backbone interact. energy: -0.580
local terms energy: -188.980090
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -44.011
flat angles C4'-P-C4' energy: -43.434
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -56.921
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: 9, replica: 2
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -557.338083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.529712 (E_RNA)
where:
Base-Base interactions energy: -378.912
where: short stacking energy: -161.121
Base-Backbone interact. energy: -1.448
local terms energy: -178.170147
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -37.154
flat angles C4'-P-C4' energy: -39.666
flat angles P-C4'-P energy: -30.350
tors. eta vs tors. theta energy: -44.380
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: 10, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -577.771188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.771188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.924310 (E_RNA)
where:
Base-Base interactions energy: -402.433
where: short stacking energy: -154.466
Base-Backbone interact. energy: -0.323
local terms energy: -177.167667
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -32.734
flat angles C4'-P-C4' energy: -45.001
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -688.947941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.947941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.880788 (E_RNA)
where:
Base-Base interactions energy: -464.253
where: short stacking energy: -192.385
Base-Backbone interact. energy: 0.655
local terms energy: -226.282141
where:
bonds (distance) C4'-P energy: -42.539
bonds (distance) P-C4' energy: -45.570
flat angles C4'-P-C4' energy: -46.232
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -62.548
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: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -682.156781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.156781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.539542 (E_RNA)
where:
Base-Base interactions energy: -467.109
where: short stacking energy: -181.914
Base-Backbone interact. energy: -1.808
local terms energy: -213.623160
where:
bonds (distance) C4'-P energy: -42.375
bonds (distance) P-C4' energy: -39.493
flat angles C4'-P-C4' energy: -41.949
flat angles P-C4'-P energy: -28.476
tors. eta vs tors. theta energy: -61.330
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -673.927064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.927064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.402790 (E_RNA)
where:
Base-Base interactions energy: -462.104
where: short stacking energy: -186.026
Base-Backbone interact. energy: -0.940
local terms energy: -211.358876
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -42.176
flat angles C4'-P-C4' energy: -45.148
flat angles P-C4'-P energy: -30.670
tors. eta vs tors. theta energy: -61.838
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: 5
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -646.641044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.641044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.223055 (E_RNA)
where:
Base-Base interactions energy: -444.781
where: short stacking energy: -192.929
Base-Backbone interact. energy: -2.253
local terms energy: -200.189341
where:
bonds (distance) C4'-P energy: -33.678
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -48.207
flat angles P-C4'-P energy: -29.542
tors. eta vs tors. theta energy: -60.269
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -660.755007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.755007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.153412 (E_RNA)
where:
Base-Base interactions energy: -469.405
where: short stacking energy: -188.186
Base-Backbone interact. energy: -0.403
local terms energy: -191.345279
where:
bonds (distance) C4'-P energy: -33.885
bonds (distance) P-C4' energy: -37.743
flat angles C4'-P-C4' energy: -37.266
flat angles P-C4'-P energy: -30.289
tors. eta vs tors. theta energy: -52.163
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: 6, replica: 4
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -622.383364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.357224 (E_RNA)
where:
Base-Base interactions energy: -418.430
where: short stacking energy: -165.923
Base-Backbone interact. energy: 0.741
local terms energy: -205.668895
where:
bonds (distance) C4'-P energy: -41.272
bonds (distance) P-C4' energy: -36.358
flat angles C4'-P-C4' energy: -40.410
flat angles P-C4'-P energy: -30.385
tors. eta vs tors. theta energy: -57.243
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: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -631.618415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.191134 (E_RNA)
where:
Base-Base interactions energy: -434.764
where: short stacking energy: -166.558
Base-Backbone interact. energy: -0.180
local terms energy: -197.246849
where:
bonds (distance) C4'-P energy: -41.237
bonds (distance) P-C4' energy: -37.957
flat angles C4'-P-C4' energy: -42.210
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -51.409
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: 8, replica: 6
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -596.505946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.505946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.748157 (E_RNA)
where:
Base-Base interactions energy: -416.190
where: short stacking energy: -164.310
Base-Backbone interact. energy: -0.440
local terms energy: -181.118542
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -43.016
flat angles C4'-P-C4' energy: -40.664
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -53.996
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -592.374484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.374484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.768475 (E_RNA)
where:
Base-Base interactions energy: -407.716
where: short stacking energy: -166.799
Base-Backbone interact. energy: -2.459
local terms energy: -183.593993
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -35.963
flat angles C4'-P-C4' energy: -39.911
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -51.800
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: 10, replica: 2
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -561.284038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.467575 (E_RNA)
where:
Base-Base interactions energy: -394.992
where: short stacking energy: -158.463
Base-Backbone interact. energy: 0.518
local terms energy: -167.993654
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -38.853
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -40.063
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -688.872723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.872723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.093076 (E_RNA)
where:
Base-Base interactions energy: -471.258
where: short stacking energy: -193.739
Base-Backbone interact. energy: -0.134
local terms energy: -217.700995
where:
bonds (distance) C4'-P energy: -36.809
bonds (distance) P-C4' energy: -40.338
flat angles C4'-P-C4' energy: -46.471
flat angles P-C4'-P energy: -31.971
tors. eta vs tors. theta energy: -62.111
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -687.044974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.044974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.199955 (E_RNA)
where:
Base-Base interactions energy: -478.792
where: short stacking energy: -194.692
Base-Backbone interact. energy: 0.253
local terms energy: -208.660925
where:
bonds (distance) C4'-P energy: -35.425
bonds (distance) P-C4' energy: -37.129
flat angles C4'-P-C4' energy: -42.775
flat angles P-C4'-P energy: -32.421
tors. eta vs tors. theta energy: -60.910
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: 9
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -665.848134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.524384 (E_RNA)
where:
Base-Base interactions energy: -468.648
where: short stacking energy: -191.355
Base-Backbone interact. energy: 0.634
local terms energy: -198.509607
where:
bonds (distance) C4'-P energy: -38.183
bonds (distance) P-C4' energy: -36.049
flat angles C4'-P-C4' energy: -42.552
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -57.957
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -654.998805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.998805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.898445 (E_RNA)
where:
Base-Base interactions energy: -459.213
where: short stacking energy: -177.894
Base-Backbone interact. energy: -1.611
local terms energy: -195.074861
where:
bonds (distance) C4'-P energy: -35.451
bonds (distance) P-C4' energy: -38.757
flat angles C4'-P-C4' energy: -42.051
flat angles P-C4'-P energy: -26.733
tors. eta vs tors. theta energy: -52.083
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: 5, replica: 5
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -653.446931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.844676 (E_RNA)
where:
Base-Base interactions energy: -445.262
where: short stacking energy: -195.255
Base-Backbone interact. energy: -0.471
local terms energy: -208.111519
where:
bonds (distance) C4'-P energy: -37.352
bonds (distance) P-C4' energy: -36.756
flat angles C4'-P-C4' energy: -43.177
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -62.762
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: 6, replica: 4
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -625.214646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.214646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.211779 (E_RNA)
where:
Base-Base interactions energy: -433.996
where: short stacking energy: -186.768
Base-Backbone interact. energy: -0.231
local terms energy: -191.984457
where:
bonds (distance) C4'-P energy: -22.833
bonds (distance) P-C4' energy: -42.726
flat angles C4'-P-C4' energy: -42.044
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -56.989
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -618.623754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.623754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.157969 (E_RNA)
where:
Base-Base interactions energy: -425.027
where: short stacking energy: -167.774
Base-Backbone interact. energy: -0.171
local terms energy: -193.960524
where:
bonds (distance) C4'-P energy: -35.029
bonds (distance) P-C4' energy: -42.376
flat angles C4'-P-C4' energy: -36.505
flat angles P-C4'-P energy: -27.965
tors. eta vs tors. theta energy: -52.085
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: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -600.358369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.246811 (E_RNA)
where:
Base-Base interactions energy: -437.477
where: short stacking energy: -177.129
Base-Backbone interact. energy: -0.656
local terms energy: -163.113329
where:
bonds (distance) C4'-P energy: -39.704
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -50.994
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -591.541925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.541925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.934363 (E_RNA)
where:
Base-Base interactions energy: -412.924
where: short stacking energy: -174.916
Base-Backbone interact. energy: -0.159
local terms energy: -179.851472
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -36.451
flat angles P-C4'-P energy: -29.120
tors. eta vs tors. theta energy: -53.993
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -590.087789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.658828 (E_RNA)
where:
Base-Base interactions energy: -424.541
where: short stacking energy: -167.061
Base-Backbone interact. energy: 2.753
local terms energy: -168.870428
where:
bonds (distance) C4'-P energy: -35.308
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -41.907
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -44.711
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -695.608494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.608494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.331859 (E_RNA)
where:
Base-Base interactions energy: -472.836
where: short stacking energy: -198.004
Base-Backbone interact. energy: -0.671
local terms energy: -222.825192
where:
bonds (distance) C4'-P energy: -42.802
bonds (distance) P-C4' energy: -37.917
flat angles C4'-P-C4' energy: -47.607
flat angles P-C4'-P energy: -36.337
tors. eta vs tors. theta energy: -58.162
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: 2, replica: 10
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -694.801564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.801564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.168852 (E_RNA)
where:
Base-Base interactions energy: -476.635
where: short stacking energy: -190.291
Base-Backbone interact. energy: -0.456
local terms energy: -218.077996
where:
bonds (distance) C4'-P energy: -40.701
bonds (distance) P-C4' energy: -37.190
flat angles C4'-P-C4' energy: -47.484
flat angles P-C4'-P energy: -33.070
tors. eta vs tors. theta energy: -59.632
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -675.042077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.042077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.421785 (E_RNA)
where:
Base-Base interactions energy: -465.180
where: short stacking energy: -197.501
Base-Backbone interact. energy: -0.863
local terms energy: -209.379397
where:
bonds (distance) C4'-P energy: -40.966
bonds (distance) P-C4' energy: -40.247
flat angles C4'-P-C4' energy: -42.821
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -60.375
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: 1
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -655.262022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.262022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.017641 (E_RNA)
where:
Base-Base interactions energy: -466.230
where: short stacking energy: -194.445
Base-Backbone interact. energy: 0.284
local terms energy: -190.071765
where:
bonds (distance) C4'-P energy: -31.931
bonds (distance) P-C4' energy: -34.696
flat angles C4'-P-C4' energy: -41.009
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -57.755
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -657.890046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.890046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.259907 (E_RNA)
where:
Base-Base interactions energy: -430.959
where: short stacking energy: -193.001
Base-Backbone interact. energy: 0.084
local terms energy: -227.384992
where:
bonds (distance) C4'-P energy: -41.264
bonds (distance) P-C4' energy: -48.657
flat angles C4'-P-C4' energy: -47.881
flat angles P-C4'-P energy: -29.168
tors. eta vs tors. theta energy: -60.416
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -616.950880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.086461 (E_RNA)
where:
Base-Base interactions energy: -423.801
where: short stacking energy: -175.363
Base-Backbone interact. energy: -0.180
local terms energy: -194.106103
where:
bonds (distance) C4'-P energy: -40.575
bonds (distance) P-C4' energy: -40.738
flat angles C4'-P-C4' energy: -45.271
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -53.239
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: 7, replica: 8
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -628.538453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.655170 (E_RNA)
where:
Base-Base interactions energy: -424.138
where: short stacking energy: -166.766
Base-Backbone interact. energy: -0.654
local terms energy: -204.862856
where:
bonds (distance) C4'-P energy: -39.470
bonds (distance) P-C4' energy: -43.472
flat angles C4'-P-C4' energy: -43.189
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -52.259
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -606.434556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.434556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.795784 (E_RNA)
where:
Base-Base interactions energy: -427.998
where: short stacking energy: -187.085
Base-Backbone interact. energy: 0.326
local terms energy: -179.124290
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -39.780
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -50.412
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -610.108642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.108642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.265235 (E_RNA)
where:
Base-Base interactions energy: -413.817
where: short stacking energy: -161.027
Base-Backbone interact. energy: 1.933
local terms energy: -199.381338
where:
bonds (distance) C4'-P energy: -39.959
bonds (distance) P-C4' energy: -38.053
flat angles C4'-P-C4' energy: -43.259
flat angles P-C4'-P energy: -31.593
tors. eta vs tors. theta energy: -46.517
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -579.501586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.830495 (E_RNA)
where:
Base-Base interactions energy: -402.627
where: short stacking energy: -169.695
Base-Backbone interact. energy: 0.045
local terms energy: -178.248921
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -43.773
flat angles C4'-P-C4' energy: -35.009
flat angles P-C4'-P energy: -10.265
tors. eta vs tors. theta energy: -55.492
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -696.952444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.952444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.627631 (E_RNA)
where:
Base-Base interactions energy: -484.802
where: short stacking energy: -201.163
Base-Backbone interact. energy: -2.363
local terms energy: -210.463404
where:
bonds (distance) C4'-P energy: -36.876
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -43.287
flat angles P-C4'-P energy: -33.646
tors. eta vs tors. theta energy: -65.560
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: 10
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -690.494157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.628446 (E_RNA)
where:
Base-Base interactions energy: -473.053
where: short stacking energy: -189.267
Base-Backbone interact. energy: -1.200
local terms energy: -216.374789
where:
bonds (distance) C4'-P energy: -36.804
bonds (distance) P-C4' energy: -43.094
flat angles C4'-P-C4' energy: -45.268
flat angles P-C4'-P energy: -29.852
tors. eta vs tors. theta energy: -61.357
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -670.045730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.045730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.104364 (E_RNA)
where:
Base-Base interactions energy: -465.444
where: short stacking energy: -195.315
Base-Backbone interact. energy: -0.724
local terms energy: -204.935944
where:
bonds (distance) C4'-P energy: -44.177
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -45.425
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -58.513
Dist. restrs. and SS energy: 1.059 (S_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: -678.159022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.159022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.702885 (E_RNA)
where:
Base-Base interactions energy: -477.892
where: short stacking energy: -193.925
Base-Backbone interact. energy: -0.900
local terms energy: -199.910771
where:
bonds (distance) C4'-P energy: -36.076
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -40.189
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: -61.166
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -670.324981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.324981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.777282 (E_RNA)
where:
Base-Base interactions energy: -469.005
where: short stacking energy: -202.295
Base-Backbone interact. energy: -0.288
local terms energy: -201.484285
where:
bonds (distance) C4'-P energy: -38.232
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -40.445
flat angles P-C4'-P energy: -26.889
tors. eta vs tors. theta energy: -60.763
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -643.402878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.402878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.223861 (E_RNA)
where:
Base-Base interactions energy: -453.548
where: short stacking energy: -187.594
Base-Backbone interact. energy: -0.907
local terms energy: -189.768917
where:
bonds (distance) C4'-P energy: -36.220
bonds (distance) P-C4' energy: -34.012
flat angles C4'-P-C4' energy: -35.766
flat angles P-C4'-P energy: -27.094
tors. eta vs tors. theta energy: -56.677
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -622.998264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.998264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.833626 (E_RNA)
where:
Base-Base interactions energy: -430.746
where: short stacking energy: -166.315
Base-Backbone interact. energy: -0.156
local terms energy: -192.931614
where:
bonds (distance) C4'-P energy: -29.644
bonds (distance) P-C4' energy: -33.409
flat angles C4'-P-C4' energy: -42.482
flat angles P-C4'-P energy: -33.802
tors. eta vs tors. theta energy: -53.595
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: 7
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -604.410350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.410350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.638649 (E_RNA)
where:
Base-Base interactions energy: -418.597
where: short stacking energy: -184.332
Base-Backbone interact. energy: 0.159
local terms energy: -187.200868
where:
bonds (distance) C4'-P energy: -37.427
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -27.431
tors. eta vs tors. theta energy: -57.135
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -566.580847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.580847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.684920 (E_RNA)
where:
Base-Base interactions energy: -420.867
where: short stacking energy: -171.990
Base-Backbone interact. energy: -0.551
local terms energy: -146.267489
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -24.899
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -587.427271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.427271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.358423 (E_RNA)
where:
Base-Base interactions energy: -414.706
where: short stacking energy: -167.567
Base-Backbone interact. energy: -0.559
local terms energy: -173.094199
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -41.609
flat angles C4'-P-C4' energy: -35.599
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -46.424
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: 10
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -696.880635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.880635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.071650 (E_RNA)
where:
Base-Base interactions energy: -489.386
where: short stacking energy: -194.354
Base-Backbone interact. energy: -0.646
local terms energy: -207.039520
where:
bonds (distance) C4'-P energy: -39.150
bonds (distance) P-C4' energy: -36.028
flat angles C4'-P-C4' energy: -47.681
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -62.239
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: 2, replica: 3
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -684.197662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.605856 (E_RNA)
where:
Base-Base interactions energy: -476.510
where: short stacking energy: -197.562
Base-Backbone interact. energy: -0.152
local terms energy: -207.943606
where:
bonds (distance) C4'-P energy: -37.715
bonds (distance) P-C4' energy: -40.407
flat angles C4'-P-C4' energy: -44.795
flat angles P-C4'-P energy: -29.991
tors. eta vs tors. theta energy: -55.036
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -670.511963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.511963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.108778 (E_RNA)
where:
Base-Base interactions energy: -459.306
where: short stacking energy: -191.663
Base-Backbone interact. energy: -0.781
local terms energy: -211.021648
where:
bonds (distance) C4'-P energy: -40.385
bonds (distance) P-C4' energy: -41.989
flat angles C4'-P-C4' energy: -45.372
flat angles P-C4'-P energy: -31.862
tors. eta vs tors. theta energy: -51.414
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -654.694381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.694381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.545284 (E_RNA)
where:
Base-Base interactions energy: -439.992
where: short stacking energy: -182.553
Base-Backbone interact. energy: -0.243
local terms energy: -215.311138
where:
bonds (distance) C4'-P energy: -36.936
bonds (distance) P-C4' energy: -42.900
flat angles C4'-P-C4' energy: -41.629
flat angles P-C4'-P energy: -36.084
tors. eta vs tors. theta energy: -57.763
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: 5, replica: 5
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -668.844202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.844202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.892734 (E_RNA)
where:
Base-Base interactions energy: -469.889
where: short stacking energy: -188.882
Base-Backbone interact. energy: -0.344
local terms energy: -199.659978
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -37.783
flat angles C4'-P-C4' energy: -45.245
flat angles P-C4'-P energy: -29.063
tors. eta vs tors. theta energy: -61.408
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: 6, replica: 4
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -639.599372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.021093 (E_RNA)
where:
Base-Base interactions energy: -447.996
where: short stacking energy: -191.343
Base-Backbone interact. energy: 0.711
local terms energy: -192.735721
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -37.460
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -33.562
tors. eta vs tors. theta energy: -59.012
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -605.108544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.108544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.860944 (E_RNA)
where:
Base-Base interactions energy: -412.378
where: short stacking energy: -172.232
Base-Backbone interact. energy: -0.750
local terms energy: -192.732029
where:
bonds (distance) C4'-P energy: -32.436
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -43.983
flat angles P-C4'-P energy: -34.002
tors. eta vs tors. theta energy: -49.715
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: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -617.492572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.492572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.500959 (E_RNA)
where:
Base-Base interactions energy: -423.830
where: short stacking energy: -161.349
Base-Backbone interact. energy: -1.447
local terms energy: -193.223924
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -36.377
flat angles C4'-P-C4' energy: -49.408
flat angles P-C4'-P energy: -28.775
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -596.594646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.594646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.686607 (E_RNA)
where:
Base-Base interactions energy: -420.850
where: short stacking energy: -159.789
Base-Backbone interact. energy: -1.033
local terms energy: -175.802873
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -43.484
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -52.061
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: 10, replica: 6
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -580.006742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.006742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.840082 (E_RNA)
where:
Base-Base interactions energy: -401.450
where: short stacking energy: -163.282
Base-Backbone interact. energy: -0.090
local terms energy: -179.300269
where:
bonds (distance) C4'-P energy: -31.647
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -42.015
flat angles P-C4'-P energy: -29.434
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -698.236203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.236203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.060039 (E_RNA)
where:
Base-Base interactions energy: -483.725
where: short stacking energy: -195.491
Base-Backbone interact. energy: -0.749
local terms energy: -214.586059
where:
bonds (distance) C4'-P energy: -45.036
bonds (distance) P-C4' energy: -39.468
flat angles C4'-P-C4' energy: -41.046
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -64.270
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -673.219012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.219012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.705897 (E_RNA)
where:
Base-Base interactions energy: -465.478
where: short stacking energy: -180.797
Base-Backbone interact. energy: -0.194
local terms energy: -208.034032
where:
bonds (distance) C4'-P energy: -44.260
bonds (distance) P-C4' energy: -38.692
flat angles C4'-P-C4' energy: -42.263
flat angles P-C4'-P energy: -30.303
tors. eta vs tors. theta energy: -52.517
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: 9
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -665.447671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.447671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.859538 (E_RNA)
where:
Base-Base interactions energy: -468.866
where: short stacking energy: -197.523
Base-Backbone interact. energy: 2.763
local terms energy: -199.756514
where:
bonds (distance) C4'-P energy: -37.144
bonds (distance) P-C4' energy: -37.942
flat angles C4'-P-C4' energy: -39.696
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -58.094
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: 4, replica: 5
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -657.475239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.475239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.351733 (E_RNA)
where:
Base-Base interactions energy: -461.739
where: short stacking energy: -180.015
Base-Backbone interact. energy: -0.286
local terms energy: -196.325898
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -41.870
flat angles C4'-P-C4' energy: -41.640
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -62.311
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -642.085901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.085901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.610197 (E_RNA)
where:
Base-Base interactions energy: -430.125
where: short stacking energy: -170.094
Base-Backbone interact. energy: -0.194
local terms energy: -212.291177
where:
bonds (distance) C4'-P energy: -39.216
bonds (distance) P-C4' energy: -40.183
flat angles C4'-P-C4' energy: -47.667
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -59.166
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -616.531892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.531892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.209046 (E_RNA)
where:
Base-Base interactions energy: -424.222
where: short stacking energy: -172.066
Base-Backbone interact. energy: -0.497
local terms energy: -192.489910
where:
bonds (distance) C4'-P energy: -42.178
bonds (distance) P-C4' energy: -35.646
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -29.290
tors. eta vs tors. theta energy: -50.961
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: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -610.780574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.780574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.650227 (E_RNA)
where:
Base-Base interactions energy: -414.675
where: short stacking energy: -166.332
Base-Backbone interact. energy: -0.211
local terms energy: -196.763988
where:
bonds (distance) C4'-P energy: -38.721
bonds (distance) P-C4' energy: -34.566
flat angles C4'-P-C4' energy: -40.247
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -62.870
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: 8, replica: 2
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -594.174051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.825005 (E_RNA)
where:
Base-Base interactions energy: -408.285
where: short stacking energy: -163.866
Base-Backbone interact. energy: -0.213
local terms energy: -186.327902
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -34.199
flat angles C4'-P-C4' energy: -43.500
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -51.729
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -584.423950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.423950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.097918 (E_RNA)
where:
Base-Base interactions energy: -406.592
where: short stacking energy: -161.659
Base-Backbone interact. energy: 0.868
local terms energy: -179.373577
where:
bonds (distance) C4'-P energy: -39.444
bonds (distance) P-C4' energy: -33.331
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -25.298
tors. eta vs tors. theta energy: -50.939
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: 10, replica: 6
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -564.826975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.826975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.535022 (E_RNA)
where:
Base-Base interactions energy: -401.371
where: short stacking energy: -161.979
Base-Backbone interact. energy: 5.196
local terms energy: -169.360654
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -36.663
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -48.942
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: 3
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -688.501212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.501212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.840506 (E_RNA)
where:
Base-Base interactions energy: -470.834
where: short stacking energy: -195.619
Base-Backbone interact. energy: -0.737
local terms energy: -217.269369
where:
bonds (distance) C4'-P energy: -40.533
bonds (distance) P-C4' energy: -43.158
flat angles C4'-P-C4' energy: -43.475
flat angles P-C4'-P energy: -34.503
tors. eta vs tors. theta energy: -55.600
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: 2, replica: 10
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -692.712396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.712396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.867600 (E_RNA)
where:
Base-Base interactions energy: -483.281
where: short stacking energy: -178.045
Base-Backbone interact. energy: 0.134
local terms energy: -209.720827
where:
bonds (distance) C4'-P energy: -41.127
bonds (distance) P-C4' energy: -39.581
flat angles C4'-P-C4' energy: -38.495
flat angles P-C4'-P energy: -33.564
tors. eta vs tors. theta energy: -56.954
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: 5
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -676.284303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.284303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.084343 (E_RNA)
where:
Base-Base interactions energy: -464.157
where: short stacking energy: -191.369
Base-Backbone interact. energy: -1.005
local terms energy: -211.922406
where:
bonds (distance) C4'-P energy: -38.014
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -45.203
flat angles P-C4'-P energy: -34.635
tors. eta vs tors. theta energy: -62.236
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -660.968102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.968102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.273476 (E_RNA)
where:
Base-Base interactions energy: -468.778
where: short stacking energy: -188.836
Base-Backbone interact. energy: -0.815
local terms energy: -191.680452
where:
bonds (distance) C4'-P energy: -36.911
bonds (distance) P-C4' energy: -37.762
flat angles C4'-P-C4' energy: -38.250
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -52.961
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: 5, replica: 7
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -649.981347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.981347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.798895 (E_RNA)
where:
Base-Base interactions energy: -447.829
where: short stacking energy: -186.754
Base-Backbone interact. energy: -0.980
local terms energy: -201.990278
where:
bonds (distance) C4'-P energy: -38.851
bonds (distance) P-C4' energy: -37.935
flat angles C4'-P-C4' energy: -42.291
flat angles P-C4'-P energy: -30.565
tors. eta vs tors. theta energy: -52.349
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: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -622.481726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.481726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.902884 (E_RNA)
where:
Base-Base interactions energy: -433.399
where: short stacking energy: -168.800
Base-Backbone interact. energy: -1.888
local terms energy: -188.615927
where:
bonds (distance) C4'-P energy: -35.752
bonds (distance) P-C4' energy: -40.121
flat angles C4'-P-C4' energy: -39.351
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -607.784831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.784831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.217177 (E_RNA)
where:
Base-Base interactions energy: -418.414
where: short stacking energy: -175.076
Base-Backbone interact. energy: -0.100
local terms energy: -189.703330
where:
bonds (distance) C4'-P energy: -35.706
bonds (distance) P-C4' energy: -36.924
flat angles C4'-P-C4' energy: -39.616
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -54.546
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: 8, replica: 2
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -603.624060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.624060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.564230 (E_RNA)
where:
Base-Base interactions energy: -415.447
where: short stacking energy: -167.226
Base-Backbone interact. energy: -1.673
local terms energy: -187.444461
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -41.833
flat angles C4'-P-C4' energy: -37.158
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -49.468
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: 9, replica: 6
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -561.044459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.044459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.275723 (E_RNA)
where:
Base-Base interactions energy: -413.068
where: short stacking energy: -162.155
Base-Backbone interact. energy: -0.253
local terms energy: -147.954656
where:
bonds (distance) C4'-P energy: -20.703
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -19.741
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -53.954
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: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -553.423278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.423278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.470761 (E_RNA)
where:
Base-Base interactions energy: -395.159
where: short stacking energy: -155.090
Base-Backbone interact. energy: -0.916
local terms energy: -158.395369
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -47.633
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -712.289082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.289082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.519167 (E_RNA)
where:
Base-Base interactions energy: -496.913
where: short stacking energy: -186.933
Base-Backbone interact. energy: -0.521
local terms energy: -215.084535
where:
bonds (distance) C4'-P energy: -41.577
bonds (distance) P-C4' energy: -39.977
flat angles C4'-P-C4' energy: -43.788
flat angles P-C4'-P energy: -31.965
tors. eta vs tors. theta energy: -57.777
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -682.129499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.129499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.402112 (E_RNA)
where:
Base-Base interactions energy: -475.926
where: short stacking energy: -191.427
Base-Backbone interact. energy: -0.980
local terms energy: -205.496160
where:
bonds (distance) C4'-P energy: -33.497
bonds (distance) P-C4' energy: -41.659
flat angles C4'-P-C4' energy: -44.835
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -58.160
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: 3, replica: 5
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -678.147300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.664067 (E_RNA)
where:
Base-Base interactions energy: -463.784
where: short stacking energy: -202.105
Base-Backbone interact. energy: -0.678
local terms energy: -214.201758
where:
bonds (distance) C4'-P energy: -44.956
bonds (distance) P-C4' energy: -35.906
flat angles C4'-P-C4' energy: -43.750
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -63.053
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -671.576768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.576768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.987973 (E_RNA)
where:
Base-Base interactions energy: -456.843
where: short stacking energy: -197.774
Base-Backbone interact. energy: -0.445
local terms energy: -214.699312
where:
bonds (distance) C4'-P energy: -33.760
bonds (distance) P-C4' energy: -44.002
flat angles C4'-P-C4' energy: -45.440
flat angles P-C4'-P energy: -30.056
tors. eta vs tors. theta energy: -61.441
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -640.789076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.789076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.283150 (E_RNA)
where:
Base-Base interactions energy: -451.477
where: short stacking energy: -173.413
Base-Backbone interact. energy: 1.124
local terms energy: -190.930141
where:
bonds (distance) C4'-P energy: -33.633
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -38.132
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -54.772
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -613.852720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.852720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.452402 (E_RNA)
where:
Base-Base interactions energy: -425.663
where: short stacking energy: -167.306
Base-Backbone interact. energy: 0.455
local terms energy: -189.244347
where:
bonds (distance) C4'-P energy: -36.766
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -39.424
flat angles P-C4'-P energy: -29.043
tors. eta vs tors. theta energy: -53.256
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: 1
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -633.458944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.458944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.923156 (E_RNA)
where:
Base-Base interactions energy: -433.420
where: short stacking energy: -172.872
Base-Backbone interact. energy: -0.702
local terms energy: -199.801086
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -40.642
flat angles C4'-P-C4' energy: -42.870
flat angles P-C4'-P energy: -32.091
tors. eta vs tors. theta energy: -53.890
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -591.884740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.657113 (E_RNA)
where:
Base-Base interactions energy: -413.468
where: short stacking energy: -171.117
Base-Backbone interact. energy: -0.213
local terms energy: -178.975499
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -39.204
flat angles C4'-P-C4' energy: -39.040
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -51.598
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: 2
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -585.575551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.575551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.316602 (E_RNA)
where:
Base-Base interactions energy: -413.724
where: short stacking energy: -157.247
Base-Backbone interact. energy: -0.800
local terms energy: -171.792694
where:
bonds (distance) C4'-P energy: -38.717
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: -49.238
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: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -534.349685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.349685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.858553 (E_RNA)
where:
Base-Base interactions energy: -369.232
where: short stacking energy: -147.540
Base-Backbone interact. energy: -0.410
local terms energy: -166.215790
where:
bonds (distance) C4'-P energy: -31.551
bonds (distance) P-C4' energy: -40.152
flat angles C4'-P-C4' energy: -37.702
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -34.875
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: 1, replica: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -694.706334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.706334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.888520 (E_RNA)
where:
Base-Base interactions energy: -483.054
where: short stacking energy: -190.883
Base-Backbone interact. energy: -0.348
local terms energy: -211.486241
where:
bonds (distance) C4'-P energy: -36.004
bonds (distance) P-C4' energy: -44.412
flat angles C4'-P-C4' energy: -46.804
flat angles P-C4'-P energy: -30.390
tors. eta vs tors. theta energy: -53.875
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: 10
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -687.546724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.875135 (E_RNA)
where:
Base-Base interactions energy: -473.101
where: short stacking energy: -203.544
Base-Backbone interact. energy: 0.267
local terms energy: -215.041467
where:
bonds (distance) C4'-P energy: -40.753
bonds (distance) P-C4' energy: -43.403
flat angles C4'-P-C4' energy: -45.520
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -62.305
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -665.792980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.792980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.169167 (E_RNA)
where:
Base-Base interactions energy: -469.670
where: short stacking energy: -190.927
Base-Backbone interact. energy: -0.088
local terms energy: -196.411954
where:
bonds (distance) C4'-P energy: -39.170
bonds (distance) P-C4' energy: -33.004
flat angles C4'-P-C4' energy: -39.840
flat angles P-C4'-P energy: -25.959
tors. eta vs tors. theta energy: -58.439
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: 5
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -670.872113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.872113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.624176 (E_RNA)
where:
Base-Base interactions energy: -453.031
where: short stacking energy: -201.002
Base-Backbone interact. energy: -0.810
local terms energy: -217.783372
where:
bonds (distance) C4'-P energy: -38.750
bonds (distance) P-C4' energy: -41.376
flat angles C4'-P-C4' energy: -45.940
flat angles P-C4'-P energy: -27.322
tors. eta vs tors. theta energy: -64.396
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: 5, replica: 9
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -673.544734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.544734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.853009 (E_RNA)
where:
Base-Base interactions energy: -474.631
where: short stacking energy: -200.342
Base-Backbone interact. energy: -1.071
local terms energy: -198.151705
where:
bonds (distance) C4'-P energy: -37.805
bonds (distance) P-C4' energy: -35.915
flat angles C4'-P-C4' energy: -43.135
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -57.458
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: 4
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -611.877854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.877854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.352894 (E_RNA)
where:
Base-Base interactions energy: -430.258
where: short stacking energy: -162.946
Base-Backbone interact. energy: 0.777
local terms energy: -182.871917
where:
bonds (distance) C4'-P energy: -27.450
bonds (distance) P-C4' energy: -39.096
flat angles C4'-P-C4' energy: -42.958
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -587.433078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.433078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.643751 (E_RNA)
where:
Base-Base interactions energy: -405.053
where: short stacking energy: -161.264
Base-Backbone interact. energy: -1.168
local terms energy: -181.423246
where:
bonds (distance) C4'-P energy: -38.399
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -41.024
flat angles P-C4'-P energy: -28.430
tors. eta vs tors. theta energy: -46.308
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: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -602.346224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.152616 (E_RNA)
where:
Base-Base interactions energy: -419.455
where: short stacking energy: -177.620
Base-Backbone interact. energy: -0.378
local terms energy: -183.319369
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -39.705
flat angles C4'-P-C4' energy: -37.014
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -51.619
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: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -583.747573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.733442 (E_RNA)
where:
Base-Base interactions energy: -413.920
where: short stacking energy: -164.880
Base-Backbone interact. energy: -1.056
local terms energy: -169.757843
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -40.385
flat angles P-C4'-P energy: -30.242
tors. eta vs tors. theta energy: -46.919
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -589.093104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.093104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.402766 (E_RNA)
where:
Base-Base interactions energy: -410.795
where: short stacking energy: -173.074
Base-Backbone interact. energy: 4.680
local terms energy: -184.287491
where:
bonds (distance) C4'-P energy: -35.074
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -39.531
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -53.424
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: 1, replica: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -700.570110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.570110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.759135 (E_RNA)
where:
Base-Base interactions energy: -483.524
where: short stacking energy: -184.272
Base-Backbone interact. energy: -0.243
local terms energy: -216.991752
where:
bonds (distance) C4'-P energy: -46.332
bonds (distance) P-C4' energy: -40.288
flat angles C4'-P-C4' energy: -43.889
flat angles P-C4'-P energy: -32.671
tors. eta vs tors. theta energy: -53.812
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: 2, replica: 10
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -699.970652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.144590 (E_RNA)
where:
Base-Base interactions energy: -486.105
where: short stacking energy: -194.039
Base-Backbone interact. energy: -1.631
local terms energy: -212.408789
where:
bonds (distance) C4'-P energy: -40.437
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -49.609
flat angles P-C4'-P energy: -30.711
tors. eta vs tors. theta energy: -60.457
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: 7
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -671.379718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.379718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.036050 (E_RNA)
where:
Base-Base interactions energy: -468.552
where: short stacking energy: -190.191
Base-Backbone interact. energy: -1.073
local terms energy: -202.411549
where:
bonds (distance) C4'-P energy: -43.160
bonds (distance) P-C4' energy: -39.170
flat angles C4'-P-C4' energy: -42.267
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -51.825
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: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -662.704028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.704028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.284945 (E_RNA)
where:
Base-Base interactions energy: -457.312
where: short stacking energy: -188.092
Base-Backbone interact. energy: -0.581
local terms energy: -205.392182
where:
bonds (distance) C4'-P energy: -40.019
bonds (distance) P-C4' energy: -41.631
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -28.688
tors. eta vs tors. theta energy: -62.902
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -652.967503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.851009 (E_RNA)
where:
Base-Base interactions energy: -459.795
where: short stacking energy: -191.562
Base-Backbone interact. energy: -0.228
local terms energy: -193.828214
where:
bonds (distance) C4'-P energy: -36.409
bonds (distance) P-C4' energy: -34.941
flat angles C4'-P-C4' energy: -40.760
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -55.796
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: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -630.654287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.469658 (E_RNA)
where:
Base-Base interactions energy: -420.502
where: short stacking energy: -176.781
Base-Backbone interact. energy: -0.499
local terms energy: -210.469059
where:
bonds (distance) C4'-P energy: -42.691
bonds (distance) P-C4' energy: -37.165
flat angles C4'-P-C4' energy: -39.900
flat angles P-C4'-P energy: -32.299
tors. eta vs tors. theta energy: -58.415
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -630.253094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.594062 (E_RNA)
where:
Base-Base interactions energy: -425.365
where: short stacking energy: -167.628
Base-Backbone interact. energy: -0.885
local terms energy: -204.344745
where:
bonds (distance) C4'-P energy: -39.217
bonds (distance) P-C4' energy: -39.051
flat angles C4'-P-C4' energy: -44.090
flat angles P-C4'-P energy: -28.455
tors. eta vs tors. theta energy: -53.532
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: 8, replica: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -615.446379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.446379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.969836 (E_RNA)
where:
Base-Base interactions energy: -440.450
where: short stacking energy: -175.920
Base-Backbone interact. energy: -0.373
local terms energy: -175.146960
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -31.306
flat angles C4'-P-C4' energy: -42.395
flat angles P-C4'-P energy: -28.346
tors. eta vs tors. theta energy: -47.114
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: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -575.133320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.133320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.000064 (E_RNA)
where:
Base-Base interactions energy: -413.530
where: short stacking energy: -172.881
Base-Backbone interact. energy: -0.079
local terms energy: -162.391094
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -25.212
flat angles C4'-P-C4' energy: -37.921
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -48.493
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -571.895229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.046062 (E_RNA)
where:
Base-Base interactions energy: -405.479
where: short stacking energy: -156.753
Base-Backbone interact. energy: -1.404
local terms energy: -166.163458
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -50.159
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: 10
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -714.259731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.259731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.355142 (E_RNA)
where:
Base-Base interactions energy: -486.596
where: short stacking energy: -204.376
Base-Backbone interact. energy: -0.743
local terms energy: -228.016473
where:
bonds (distance) C4'-P energy: -38.516
bonds (distance) P-C4' energy: -44.004
flat angles C4'-P-C4' energy: -46.194
flat angles P-C4'-P energy: -35.887
tors. eta vs tors. theta energy: -63.416
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -696.909193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.909193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.469330 (E_RNA)
where:
Base-Base interactions energy: -499.338
where: short stacking energy: -194.028
Base-Backbone interact. energy: -1.068
local terms energy: -197.063193
where:
bonds (distance) C4'-P energy: -32.163
bonds (distance) P-C4' energy: -38.868
flat angles C4'-P-C4' energy: -40.426
flat angles P-C4'-P energy: -30.922
tors. eta vs tors. theta energy: -54.684
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -673.084608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.084608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.627776 (E_RNA)
where:
Base-Base interactions energy: -469.769
where: short stacking energy: -189.727
Base-Backbone interact. energy: -1.414
local terms energy: -202.445138
where:
bonds (distance) C4'-P energy: -34.530
bonds (distance) P-C4' energy: -42.046
flat angles C4'-P-C4' energy: -44.804
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -57.642
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: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -646.566997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.566997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.348845 (E_RNA)
where:
Base-Base interactions energy: -451.908
where: short stacking energy: -178.111
Base-Backbone interact. energy: -0.271
local terms energy: -195.169787
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -39.507
flat angles C4'-P-C4' energy: -45.812
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -61.947
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: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -615.207897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.207897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.831514 (E_RNA)
where:
Base-Base interactions energy: -429.467
where: short stacking energy: -183.704
Base-Backbone interact. energy: -0.781
local terms energy: -185.583461
where:
bonds (distance) C4'-P energy: -34.532
bonds (distance) P-C4' energy: -36.341
flat angles C4'-P-C4' energy: -36.039
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -52.388
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: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -629.256378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.256378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.942791 (E_RNA)
where:
Base-Base interactions energy: -437.153
where: short stacking energy: -183.425
Base-Backbone interact. energy: -0.314
local terms energy: -192.475266
where:
bonds (distance) C4'-P energy: -36.484
bonds (distance) P-C4' energy: -36.292
flat angles C4'-P-C4' energy: -42.216
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -56.903
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: 4
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -622.861536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.861536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.279372 (E_RNA)
where:
Base-Base interactions energy: -427.980
where: short stacking energy: -177.277
Base-Backbone interact. energy: -0.665
local terms energy: -194.634255
where:
bonds (distance) C4'-P energy: -32.470
bonds (distance) P-C4' energy: -37.436
flat angles C4'-P-C4' energy: -43.549
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -60.389
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -598.095950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.095950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.816612 (E_RNA)
where:
Base-Base interactions energy: -409.808
where: short stacking energy: -161.032
Base-Backbone interact. energy: -0.450
local terms energy: -189.559261
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -37.952
flat angles C4'-P-C4' energy: -38.405
flat angles P-C4'-P energy: -31.017
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -584.434457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.434457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.042135 (E_RNA)
where:
Base-Base interactions energy: -412.857
where: short stacking energy: -177.459
Base-Backbone interact. energy: -1.132
local terms energy: -173.053029
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -33.470
flat angles C4'-P-C4' energy: -38.329
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -50.984
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: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -549.319114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.319114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.381305 (E_RNA)
where:
Base-Base interactions energy: -376.932
where: short stacking energy: -158.556
Base-Backbone interact. energy: -0.851
local terms energy: -172.597549
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -38.726
flat angles C4'-P-C4' energy: -35.823
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -43.530
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -719.408052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.408052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.944899 (E_RNA)
where:
Base-Base interactions energy: -498.084
where: short stacking energy: -198.343
Base-Backbone interact. energy: -0.015
local terms energy: -221.846199
where:
bonds (distance) C4'-P energy: -44.358
bonds (distance) P-C4' energy: -38.340
flat angles C4'-P-C4' energy: -44.973
flat angles P-C4'-P energy: -36.455
tors. eta vs tors. theta energy: -57.719
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: 3
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -687.477262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.477262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.667663 (E_RNA)
where:
Base-Base interactions energy: -491.108
where: short stacking energy: -191.922
Base-Backbone interact. energy: -0.852
local terms energy: -195.707621
where:
bonds (distance) C4'-P energy: -41.133
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -44.971
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -53.971
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: 3, replica: 7
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -667.000897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.000897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.049256 (E_RNA)
where:
Base-Base interactions energy: -460.884
where: short stacking energy: -188.852
Base-Backbone interact. energy: 0.054
local terms energy: -207.219343
where:
bonds (distance) C4'-P energy: -39.292
bonds (distance) P-C4' energy: -39.897
flat angles C4'-P-C4' energy: -40.944
flat angles P-C4'-P energy: -33.512
tors. eta vs tors. theta energy: -53.575
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -657.228591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.228591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.599272 (E_RNA)
where:
Base-Base interactions energy: -455.147
where: short stacking energy: -187.729
Base-Backbone interact. energy: -2.150
local terms energy: -200.302014
where:
bonds (distance) C4'-P energy: -41.101
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -42.334
flat angles P-C4'-P energy: -27.360
tors. eta vs tors. theta energy: -60.817
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: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -634.395146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.395146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.060243 (E_RNA)
where:
Base-Base interactions energy: -442.443
where: short stacking energy: -175.334
Base-Backbone interact. energy: -0.323
local terms energy: -192.295082
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -37.936
flat angles C4'-P-C4' energy: -42.843
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -57.322
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -646.348599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.348599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.450247 (E_RNA)
where:
Base-Base interactions energy: -465.173
where: short stacking energy: -184.415
Base-Backbone interact. energy: 1.898
local terms energy: -184.174413
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -34.642
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -53.265
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: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -606.476946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.476946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.824502 (E_RNA)
where:
Base-Base interactions energy: -427.723
where: short stacking energy: -171.088
Base-Backbone interact. energy: -0.939
local terms energy: -178.163348
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -35.098
flat angles C4'-P-C4' energy: -37.673
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -48.589
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: 2
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -592.901128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.384005 (E_RNA)
where:
Base-Base interactions energy: -417.205
where: short stacking energy: -167.386
Base-Backbone interact. energy: 0.170
local terms energy: -182.349002
where:
bonds (distance) C4'-P energy: -34.893
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -42.679
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -56.111
Dist. restrs. and SS energy: 6.483 (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: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -596.306204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.306204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.089655 (E_RNA)
where:
Base-Base interactions energy: -428.942
where: short stacking energy: -168.821
Base-Backbone interact. energy: -0.555
local terms energy: -168.592289
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -29.005
tors. eta vs tors. theta energy: -50.703
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: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -551.726976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.726976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.566431 (E_RNA)
where:
Base-Base interactions energy: -394.430
where: short stacking energy: -142.428
Base-Backbone interact. energy: 0.560
local terms energy: -158.697054
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -49.736
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: 10
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -706.436580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.436580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.749698 (E_RNA)
where:
Base-Base interactions energy: -492.953
where: short stacking energy: -201.778
Base-Backbone interact. energy: -0.722
local terms energy: -213.074794
where:
bonds (distance) C4'-P energy: -38.625
bonds (distance) P-C4' energy: -36.262
flat angles C4'-P-C4' energy: -49.419
flat angles P-C4'-P energy: -28.202
tors. eta vs tors. theta energy: -60.567
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: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -700.645168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.977886 (E_RNA)
where:
Base-Base interactions energy: -484.965
where: short stacking energy: -202.916
Base-Backbone interact. energy: -1.186
local terms energy: -214.826744
where:
bonds (distance) C4'-P energy: -35.737
bonds (distance) P-C4' energy: -38.413
flat angles C4'-P-C4' energy: -47.166
flat angles P-C4'-P energy: -31.897
tors. eta vs tors. theta energy: -61.613
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: 5
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -673.394548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.394548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.663454 (E_RNA)
where:
Base-Base interactions energy: -464.275
where: short stacking energy: -192.487
Base-Backbone interact. energy: -0.184
local terms energy: -210.204232
where:
bonds (distance) C4'-P energy: -39.463
bonds (distance) P-C4' energy: -40.985
flat angles C4'-P-C4' energy: -48.064
flat angles P-C4'-P energy: -27.103
tors. eta vs tors. theta energy: -54.589
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -656.618627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.618627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.943360 (E_RNA)
where:
Base-Base interactions energy: -457.106
where: short stacking energy: -185.760
Base-Backbone interact. energy: -0.211
local terms energy: -199.626419
where:
bonds (distance) C4'-P energy: -42.544
bonds (distance) P-C4' energy: -33.877
flat angles C4'-P-C4' energy: -43.914
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -58.566
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: 9
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -644.375185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.756671 (E_RNA)
where:
Base-Base interactions energy: -442.418
where: short stacking energy: -191.382
Base-Backbone interact. energy: 1.302
local terms energy: -205.640597
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -43.493
flat angles P-C4'-P energy: -30.463
tors. eta vs tors. theta energy: -61.248
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -637.436310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.436310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.223911 (E_RNA)
where:
Base-Base interactions energy: -443.547
where: short stacking energy: -179.175
Base-Backbone interact. energy: -0.573
local terms energy: -194.104121
where:
bonds (distance) C4'-P energy: -32.707
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -40.071
flat angles P-C4'-P energy: -27.709
tors. eta vs tors. theta energy: -60.322
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: 7, replica: 2
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -616.092789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.092789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.106878 (E_RNA)
where:
Base-Base interactions energy: -420.174
where: short stacking energy: -166.409
Base-Backbone interact. energy: 2.296
local terms energy: -199.228609
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -42.832
flat angles P-C4'-P energy: -34.028
tors. eta vs tors. theta energy: -58.650
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: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -607.532644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.532644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.957393 (E_RNA)
where:
Base-Base interactions energy: -415.238
where: short stacking energy: -169.060
Base-Backbone interact. energy: -0.086
local terms energy: -192.633436
where:
bonds (distance) C4'-P energy: -38.326
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -37.625
flat angles P-C4'-P energy: -31.386
tors. eta vs tors. theta energy: -52.430
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -576.957963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.957963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.253152 (E_RNA)
where:
Base-Base interactions energy: -404.325
where: short stacking energy: -169.918
Base-Backbone interact. energy: -0.566
local terms energy: -172.362293
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -42.851
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -55.037
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: 10, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -588.271263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.271263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.930812 (E_RNA)
where:
Base-Base interactions energy: -404.388
where: short stacking energy: -157.599
Base-Backbone interact. energy: 0.500
local terms energy: -185.043026
where:
bonds (distance) C4'-P energy: -43.150
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -37.422
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -702.912861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.912861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.189775 (E_RNA)
where:
Base-Base interactions energy: -490.204
where: short stacking energy: -202.202
Base-Backbone interact. energy: -0.074
local terms energy: -212.911902
where:
bonds (distance) C4'-P energy: -40.443
bonds (distance) P-C4' energy: -43.123
flat angles C4'-P-C4' energy: -41.059
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -63.968
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: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -695.935269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.935269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.230501 (E_RNA)
where:
Base-Base interactions energy: -484.473
where: short stacking energy: -200.973
Base-Backbone interact. energy: -0.500
local terms energy: -211.257512
where:
bonds (distance) C4'-P energy: -41.460
bonds (distance) P-C4' energy: -39.848
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -60.058
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: 3, replica: 5
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -672.782181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.782181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.210791 (E_RNA)
where:
Base-Base interactions energy: -451.491
where: short stacking energy: -192.555
Base-Backbone interact. energy: -0.338
local terms energy: -221.381843
where:
bonds (distance) C4'-P energy: -39.308
bonds (distance) P-C4' energy: -40.666
flat angles C4'-P-C4' energy: -43.614
flat angles P-C4'-P energy: -34.696
tors. eta vs tors. theta energy: -63.097
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: 101
Temperature: 1.050000
Total energy: -674.867112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.867112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.201094 (E_RNA)
where:
Base-Base interactions energy: -473.396
where: short stacking energy: -202.112
Base-Backbone interact. energy: 1.272
local terms energy: -203.077026
where:
bonds (distance) C4'-P energy: -34.387
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -44.085
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -61.894
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -652.863675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.863675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.226176 (E_RNA)
where:
Base-Base interactions energy: -456.566
where: short stacking energy: -196.383
Base-Backbone interact. energy: -0.941
local terms energy: -195.719818
where:
bonds (distance) C4'-P energy: -35.048
bonds (distance) P-C4' energy: -35.956
flat angles C4'-P-C4' energy: -40.983
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -61.026
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: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -631.117224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.117224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.913834 (E_RNA)
where:
Base-Base interactions energy: -427.446
where: short stacking energy: -174.614
Base-Backbone interact. energy: -0.329
local terms energy: -204.138632
where:
bonds (distance) C4'-P energy: -33.333
bonds (distance) P-C4' energy: -45.575
flat angles C4'-P-C4' energy: -43.492
flat angles P-C4'-P energy: -28.044
tors. eta vs tors. theta energy: -53.695
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: 2
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -604.172757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.172757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.727615 (E_RNA)
where:
Base-Base interactions energy: -415.176
where: short stacking energy: -169.391
Base-Backbone interact. energy: -1.054
local terms energy: -188.498343
where:
bonds (distance) C4'-P energy: -36.010
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -37.542
flat angles P-C4'-P energy: -26.992
tors. eta vs tors. theta energy: -53.300
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -636.480885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.480885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.759640 (E_RNA)
where:
Base-Base interactions energy: -441.317
where: short stacking energy: -179.435
Base-Backbone interact. energy: -0.378
local terms energy: -196.064476
where:
bonds (distance) C4'-P energy: -41.792
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -46.756
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -57.507
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -579.792088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.792088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.940358 (E_RNA)
where:
Base-Base interactions energy: -406.401
where: short stacking energy: -163.696
Base-Backbone interact. energy: -0.019
local terms energy: -174.520191
where:
bonds (distance) C4'-P energy: -38.833
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -49.051
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: 10, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -562.587078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.587078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.739093 (E_RNA)
where:
Base-Base interactions energy: -396.043
where: short stacking energy: -161.832
Base-Backbone interact. energy: -0.817
local terms energy: -166.879165
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -37.480
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -49.602
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -704.479561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.479561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.814455 (E_RNA)
where:
Base-Base interactions energy: -486.683
where: short stacking energy: -200.443
Base-Backbone interact. energy: -0.514
local terms energy: -217.617420
where:
bonds (distance) C4'-P energy: -42.579
bonds (distance) P-C4' energy: -41.714
flat angles C4'-P-C4' energy: -44.293
flat angles P-C4'-P energy: -30.983
tors. eta vs tors. theta energy: -58.048
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: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -695.170651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.170651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.431426 (E_RNA)
where:
Base-Base interactions energy: -489.164
where: short stacking energy: -203.799
Base-Backbone interact. energy: -0.754
local terms energy: -205.513413
where:
bonds (distance) C4'-P energy: -32.155
bonds (distance) P-C4' energy: -43.185
flat angles C4'-P-C4' energy: -38.534
flat angles P-C4'-P energy: -30.746
tors. eta vs tors. theta energy: -60.894
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -676.362103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.160912 (E_RNA)
where:
Base-Base interactions energy: -456.315
where: short stacking energy: -198.582
Base-Backbone interact. energy: -0.846
local terms energy: -220.000180
where:
bonds (distance) C4'-P energy: -42.424
bonds (distance) P-C4' energy: -40.169
flat angles C4'-P-C4' energy: -46.014
flat angles P-C4'-P energy: -32.191
tors. eta vs tors. theta energy: -59.202
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: 4, replica: 7
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -672.515561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.515561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.726916 (E_RNA)
where:
Base-Base interactions energy: -470.822
where: short stacking energy: -181.741
Base-Backbone interact. energy: -0.745
local terms energy: -201.159894
where:
bonds (distance) C4'-P energy: -43.399
bonds (distance) P-C4' energy: -36.641
flat angles C4'-P-C4' energy: -35.484
flat angles P-C4'-P energy: -31.793
tors. eta vs tors. theta energy: -53.842
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: 5, replica: 9
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -650.466253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.466253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.191122 (E_RNA)
where:
Base-Base interactions energy: -432.754
where: short stacking energy: -174.668
Base-Backbone interact. energy: -0.393
local terms energy: -218.044630
where:
bonds (distance) C4'-P energy: -43.635
bonds (distance) P-C4' energy: -42.609
flat angles C4'-P-C4' energy: -42.303
flat angles P-C4'-P energy: -30.329
tors. eta vs tors. theta energy: -59.168
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -613.858861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.858861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.766965 (E_RNA)
where:
Base-Base interactions energy: -421.821
where: short stacking energy: -190.815
Base-Backbone interact. energy: -0.113
local terms energy: -192.833553
where:
bonds (distance) C4'-P energy: -35.430
bonds (distance) P-C4' energy: -42.823
flat angles C4'-P-C4' energy: -36.369
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -54.543
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: 4
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -616.943023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.943023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.118219 (E_RNA)
where:
Base-Base interactions energy: -432.502
where: short stacking energy: -176.025
Base-Backbone interact. energy: -0.217
local terms energy: -185.398551
where:
bonds (distance) C4'-P energy: -38.259
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -38.923
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -54.408
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: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -616.188306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.188306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.889205 (E_RNA)
where:
Base-Base interactions energy: -447.810
where: short stacking energy: -182.856
Base-Backbone interact. energy: -0.464
local terms energy: -168.615335
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -37.225
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -50.818
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: 9, replica: 1
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -555.803797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.803797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.063303 (E_RNA)
where:
Base-Base interactions energy: -387.256
where: short stacking energy: -159.535
Base-Backbone interact. energy: -1.350
local terms energy: -173.457860
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -42.102
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -42.956
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -555.262646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.262646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.744342 (E_RNA)
where:
Base-Base interactions energy: -378.015
where: short stacking energy: -149.498
Base-Backbone interact. energy: -1.144
local terms energy: -176.585810
where:
bonds (distance) C4'-P energy: -38.772
bonds (distance) P-C4' energy: -35.267
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -46.985
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: 10
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -698.125559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.125559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.894737 (E_RNA)
where:
Base-Base interactions energy: -482.772
where: short stacking energy: -190.448
Base-Backbone interact. energy: -1.597
local terms energy: -214.526021
where:
bonds (distance) C4'-P energy: -37.781
bonds (distance) P-C4' energy: -49.899
flat angles C4'-P-C4' energy: -40.203
flat angles P-C4'-P energy: -31.768
tors. eta vs tors. theta energy: -54.875
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: 2, replica: 5
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -693.628919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.628919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.006973 (E_RNA)
where:
Base-Base interactions energy: -484.288
where: short stacking energy: -206.889
Base-Backbone interact. energy: -0.320
local terms energy: -209.399314
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -39.766
flat angles C4'-P-C4' energy: -42.560
flat angles P-C4'-P energy: -37.886
tors. eta vs tors. theta energy: -59.528
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: 103
Temperature: 1.000000
Total energy: -677.661719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.661719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.561716 (E_RNA)
where:
Base-Base interactions energy: -474.261
where: short stacking energy: -193.810
Base-Backbone interact. energy: -0.108
local terms energy: -204.193331
where:
bonds (distance) C4'-P energy: -38.924
bonds (distance) P-C4' energy: -39.352
flat angles C4'-P-C4' energy: -41.745
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -59.390
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: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -665.322125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.322125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.591722 (E_RNA)
where:
Base-Base interactions energy: -457.939
where: short stacking energy: -185.407
Base-Backbone interact. energy: -1.135
local terms energy: -206.516802
where:
bonds (distance) C4'-P energy: -35.293
bonds (distance) P-C4' energy: -40.344
flat angles C4'-P-C4' energy: -43.390
flat angles P-C4'-P energy: -31.816
tors. eta vs tors. theta energy: -55.673
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: 9
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -657.352973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.352973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.512146 (E_RNA)
where:
Base-Base interactions energy: -459.104
where: short stacking energy: -172.612
Base-Backbone interact. energy: -0.388
local terms energy: -198.020476
where:
bonds (distance) C4'-P energy: -40.590
bonds (distance) P-C4' energy: -36.076
flat angles C4'-P-C4' energy: -38.934
flat angles P-C4'-P energy: -29.609
tors. eta vs tors. theta energy: -52.812
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: 6, replica: 4
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -635.216625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.216625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.370385 (E_RNA)
where:
Base-Base interactions energy: -452.859
where: short stacking energy: -195.107
Base-Backbone interact. energy: -1.087
local terms energy: -182.424060
where:
bonds (distance) C4'-P energy: -32.076
bonds (distance) P-C4' energy: -35.897
flat angles C4'-P-C4' energy: -35.960
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -56.350
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -598.310200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.310200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.752451 (E_RNA)
where:
Base-Base interactions energy: -407.977
where: short stacking energy: -179.665
Base-Backbone interact. energy: -0.660
local terms energy: -191.114873
where:
bonds (distance) C4'-P energy: -35.074
bonds (distance) P-C4' energy: -35.805
flat angles C4'-P-C4' energy: -38.620
flat angles P-C4'-P energy: -27.274
tors. eta vs tors. theta energy: -54.342
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: 1
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -592.079548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.079548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.843428 (E_RNA)
where:
Base-Base interactions energy: -401.103
where: short stacking energy: -151.121
Base-Backbone interact. energy: -1.322
local terms energy: -190.418822
where:
bonds (distance) C4'-P energy: -38.493
bonds (distance) P-C4' energy: -35.868
flat angles C4'-P-C4' energy: -41.119
flat angles P-C4'-P energy: -26.998
tors. eta vs tors. theta energy: -47.941
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: 9, replica: 2
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -610.141760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.141760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.571573 (E_RNA)
where:
Base-Base interactions energy: -417.408
where: short stacking energy: -180.104
Base-Backbone interact. energy: -1.983
local terms energy: -192.180279
where:
bonds (distance) C4'-P energy: -34.848
bonds (distance) P-C4' energy: -35.043
flat angles C4'-P-C4' energy: -42.250
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -54.074
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -568.865248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.865248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.638139 (E_RNA)
where:
Base-Base interactions energy: -393.053
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.397
local terms energy: -177.188064
where:
bonds (distance) C4'-P energy: -34.964
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -698.914953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.914953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.339302 (E_RNA)
where:
Base-Base interactions energy: -485.301
where: short stacking energy: -208.171
Base-Backbone interact. energy: -0.123
local terms energy: -213.915376
where:
bonds (distance) C4'-P energy: -44.482
bonds (distance) P-C4' energy: -39.845
flat angles C4'-P-C4' energy: -41.194
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -63.925
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: 10
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -677.439953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.439953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.044924 (E_RNA)
where:
Base-Base interactions energy: -465.645
where: short stacking energy: -191.973
Base-Backbone interact. energy: -0.333
local terms energy: -212.067211
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -39.981
flat angles C4'-P-C4' energy: -47.842
flat angles P-C4'-P energy: -36.439
tors. eta vs tors. theta energy: -57.040
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -658.786131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.786131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.924872 (E_RNA)
where:
Base-Base interactions energy: -453.717
where: short stacking energy: -184.222
Base-Backbone interact. energy: -0.566
local terms energy: -205.641297
where:
bonds (distance) C4'-P energy: -36.105
bonds (distance) P-C4' energy: -41.830
flat angles C4'-P-C4' energy: -45.321
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -55.849
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -658.413255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.413255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.553257 (E_RNA)
where:
Base-Base interactions energy: -460.031
where: short stacking energy: -191.312
Base-Backbone interact. energy: -0.410
local terms energy: -199.112246
where:
bonds (distance) C4'-P energy: -41.498
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -40.031
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -58.445
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: 5, replica: 9
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -663.497894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.497894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.384367 (E_RNA)
where:
Base-Base interactions energy: -467.292
where: short stacking energy: -181.836
Base-Backbone interact. energy: -0.185
local terms energy: -196.907020
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -37.466
flat angles C4'-P-C4' energy: -44.348
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -59.626
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -654.031488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.031488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.768903 (E_RNA)
where:
Base-Base interactions energy: -449.911
where: short stacking energy: -199.142
Base-Backbone interact. energy: -0.027
local terms energy: -204.831279
where:
bonds (distance) C4'-P energy: -28.941
bonds (distance) P-C4' energy: -37.603
flat angles C4'-P-C4' energy: -47.509
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -63.719
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: 7, replica: 1
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -616.706075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.706075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.367656 (E_RNA)
where:
Base-Base interactions energy: -425.747
where: short stacking energy: -168.526
Base-Backbone interact. energy: -0.469
local terms energy: -191.151370
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -37.903
flat angles C4'-P-C4' energy: -41.157
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -50.582
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: 6
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -603.789039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.537130 (E_RNA)
where:
Base-Base interactions energy: -410.674
where: short stacking energy: -165.332
Base-Backbone interact. energy: 0.692
local terms energy: -196.554979
where:
bonds (distance) C4'-P energy: -36.973
bonds (distance) P-C4' energy: -31.766
flat angles C4'-P-C4' energy: -50.192
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -49.365
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: 9, replica: 2
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -588.878922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.878922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.945854 (E_RNA)
where:
Base-Base interactions energy: -407.394
where: short stacking energy: -168.686
Base-Backbone interact. energy: -0.492
local terms energy: -182.059712
where:
bonds (distance) C4'-P energy: -35.080
bonds (distance) P-C4' energy: -35.010
flat angles C4'-P-C4' energy: -37.757
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -565.098076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.098076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.226928 (E_RNA)
where:
Base-Base interactions energy: -396.490
where: short stacking energy: -155.717
Base-Backbone interact. energy: 0.414
local terms energy: -170.151086
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -34.336
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -701.580705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.716317 (E_RNA)
where:
Base-Base interactions energy: -483.022
where: short stacking energy: -199.268
Base-Backbone interact. energy: -1.832
local terms energy: -216.862115
where:
bonds (distance) C4'-P energy: -38.025
bonds (distance) P-C4' energy: -39.466
flat angles C4'-P-C4' energy: -43.285
flat angles P-C4'-P energy: -30.171
tors. eta vs tors. theta energy: -65.916
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: 2, replica: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -697.394858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.394858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.813803 (E_RNA)
where:
Base-Base interactions energy: -475.685
where: short stacking energy: -197.830
Base-Backbone interact. energy: 1.117
local terms energy: -223.245521
where:
bonds (distance) C4'-P energy: -42.376
bonds (distance) P-C4' energy: -43.995
flat angles C4'-P-C4' energy: -51.939
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -58.680
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: 105
Temperature: 1.000000
Total energy: -665.595651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.595651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.843463 (E_RNA)
where:
Base-Base interactions energy: -464.052
where: short stacking energy: -191.591
Base-Backbone interact. energy: -0.204
local terms energy: -201.588338
where:
bonds (distance) C4'-P energy: -41.825
bonds (distance) P-C4' energy: -42.579
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -30.315
tors. eta vs tors. theta energy: -53.192
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: 3
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -651.236917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.236917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.593103 (E_RNA)
where:
Base-Base interactions energy: -453.796
where: short stacking energy: -200.605
Base-Backbone interact. energy: -0.176
local terms energy: -197.621654
where:
bonds (distance) C4'-P energy: -40.569
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -42.933
flat angles P-C4'-P energy: -29.046
tors. eta vs tors. theta energy: -54.874
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: 9
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -646.683600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.683600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.312641 (E_RNA)
where:
Base-Base interactions energy: -443.111
where: short stacking energy: -189.364
Base-Backbone interact. energy: 0.752
local terms energy: -204.954098
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -43.504
flat angles P-C4'-P energy: -29.911
tors. eta vs tors. theta energy: -58.694
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: 1
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -624.483262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.483262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.184753 (E_RNA)
where:
Base-Base interactions energy: -418.658
where: short stacking energy: -167.028
Base-Backbone interact. energy: -0.272
local terms energy: -206.254230
where:
bonds (distance) C4'-P energy: -41.730
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -45.616
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -58.443
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: 4
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -615.253965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.253965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.747357 (E_RNA)
where:
Base-Base interactions energy: -437.032
where: short stacking energy: -166.315
Base-Backbone interact. energy: 0.301
local terms energy: -179.016097
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -37.111
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -28.065
tors. eta vs tors. theta energy: -50.608
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -610.080266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.080266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.937300 (E_RNA)
where:
Base-Base interactions energy: -435.311
where: short stacking energy: -162.253
Base-Backbone interact. energy: -0.581
local terms energy: -175.045520
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -38.209
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -47.464
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: 2
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -569.352792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.352792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.195832 (E_RNA)
where:
Base-Base interactions energy: -403.198
where: short stacking energy: -159.980
Base-Backbone interact. energy: -2.994
local terms energy: -164.004217
where:
bonds (distance) C4'-P energy: -31.882
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -41.682
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: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -594.045834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.045834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.096751 (E_RNA)
where:
Base-Base interactions energy: -407.648
where: short stacking energy: -163.657
Base-Backbone interact. energy: -0.078
local terms energy: -187.370960
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -35.611
flat angles C4'-P-C4' energy: -39.580
flat angles P-C4'-P energy: -30.373
tors. eta vs tors. theta energy: -51.134
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -704.970383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.970383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.392997 (E_RNA)
where:
Base-Base interactions energy: -480.794
where: short stacking energy: -198.690
Base-Backbone interact. energy: -0.396
local terms energy: -224.203302
where:
bonds (distance) C4'-P energy: -42.293
bonds (distance) P-C4' energy: -38.325
flat angles C4'-P-C4' energy: -47.171
flat angles P-C4'-P energy: -32.060
tors. eta vs tors. theta energy: -64.354
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -688.878052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.178818 (E_RNA)
where:
Base-Base interactions energy: -473.653
where: short stacking energy: -193.924
Base-Backbone interact. energy: -0.626
local terms energy: -214.900265
where:
bonds (distance) C4'-P energy: -41.814
bonds (distance) P-C4' energy: -41.584
flat angles C4'-P-C4' energy: -40.513
flat angles P-C4'-P energy: -34.773
tors. eta vs tors. theta energy: -56.217
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: 3
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -657.983731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.983731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.370274 (E_RNA)
where:
Base-Base interactions energy: -459.236
where: short stacking energy: -184.707
Base-Backbone interact. energy: 1.336
local terms energy: -200.471107
where:
bonds (distance) C4'-P energy: -41.481
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -42.443
flat angles P-C4'-P energy: -30.856
tors. eta vs tors. theta energy: -53.805
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: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -663.632370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.632370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.633801 (E_RNA)
where:
Base-Base interactions energy: -452.698
where: short stacking energy: -190.438
Base-Backbone interact. energy: -0.227
local terms energy: -212.709149
where:
bonds (distance) C4'-P energy: -37.788
bonds (distance) P-C4' energy: -37.847
flat angles C4'-P-C4' energy: -41.958
flat angles P-C4'-P energy: -30.845
tors. eta vs tors. theta energy: -64.271
Dist. restrs. and SS energy: 2.001 (S_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: 106
Temperature: 1.100000
Total energy: -654.889387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.889387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.498139 (E_RNA)
where:
Base-Base interactions energy: -454.123
where: short stacking energy: -186.936
Base-Backbone interact. energy: -1.462
local terms energy: -199.913033
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -40.790
flat angles C4'-P-C4' energy: -42.731
flat angles P-C4'-P energy: -29.928
tors. eta vs tors. theta energy: -58.698
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -638.539737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.539737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.709744 (E_RNA)
where:
Base-Base interactions energy: -450.302
where: short stacking energy: -188.242
Base-Backbone interact. energy: -1.454
local terms energy: -187.953818
where:
bonds (distance) C4'-P energy: -34.818
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -36.761
flat angles P-C4'-P energy: -30.183
tors. eta vs tors. theta energy: -56.483
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: 7, replica: 6
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -608.990910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.990910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.654205 (E_RNA)
where:
Base-Base interactions energy: -417.522
where: short stacking energy: -158.713
Base-Backbone interact. energy: -0.625
local terms energy: -191.506407
where:
bonds (distance) C4'-P energy: -34.818
bonds (distance) P-C4' energy: -33.683
flat angles C4'-P-C4' energy: -41.328
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -56.200
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: 4
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -604.869443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.869443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.535377 (E_RNA)
where:
Base-Base interactions energy: -414.154
where: short stacking energy: -185.996
Base-Backbone interact. energy: -0.055
local terms energy: -192.326433
where:
bonds (distance) C4'-P energy: -34.991
bonds (distance) P-C4' energy: -35.603
flat angles C4'-P-C4' energy: -40.347
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -57.037
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -579.964230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.666980 (E_RNA)
where:
Base-Base interactions energy: -386.322
where: short stacking energy: -154.316
Base-Backbone interact. energy: -0.209
local terms energy: -194.136267
where:
bonds (distance) C4'-P energy: -38.716
bonds (distance) P-C4' energy: -36.892
flat angles C4'-P-C4' energy: -40.386
flat angles P-C4'-P energy: -28.035
tors. eta vs tors. theta energy: -50.107
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: 10, replica: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -576.724933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.724933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.707133 (E_RNA)
where:
Base-Base interactions energy: -410.967
where: short stacking energy: -145.035
Base-Backbone interact. energy: 1.031
local terms energy: -172.770637
where:
bonds (distance) C4'-P energy: -36.453
bonds (distance) P-C4' energy: -24.804
flat angles C4'-P-C4' energy: -36.403
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -51.983
Dist. restrs. and SS energy: 5.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -702.416074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.416074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.648849 (E_RNA)
where:
Base-Base interactions energy: -494.601
where: short stacking energy: -198.435
Base-Backbone interact. energy: -0.860
local terms energy: -207.188486
where:
bonds (distance) C4'-P energy: -35.966
bonds (distance) P-C4' energy: -45.567
flat angles C4'-P-C4' energy: -40.652
flat angles P-C4'-P energy: -28.579
tors. eta vs tors. theta energy: -56.424
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -689.580522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.580522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.493349 (E_RNA)
where:
Base-Base interactions energy: -472.599
where: short stacking energy: -192.900
Base-Backbone interact. energy: -1.210
local terms energy: -216.684208
where:
bonds (distance) C4'-P energy: -40.505
bonds (distance) P-C4' energy: -41.314
flat angles C4'-P-C4' energy: -42.861
flat angles P-C4'-P energy: -34.832
tors. eta vs tors. theta energy: -57.172
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: 3, replica: 3
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -655.908705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.908705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.989730 (E_RNA)
where:
Base-Base interactions energy: -459.520
where: short stacking energy: -191.054
Base-Backbone interact. energy: -0.533
local terms energy: -195.937484
where:
bonds (distance) C4'-P energy: -33.470
bonds (distance) P-C4' energy: -35.142
flat angles C4'-P-C4' energy: -41.592
flat angles P-C4'-P energy: -27.604
tors. eta vs tors. theta energy: -58.130
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -664.664449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.664449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.779469 (E_RNA)
where:
Base-Base interactions energy: -466.204
where: short stacking energy: -200.119
Base-Backbone interact. energy: -1.737
local terms energy: -197.838986
where:
bonds (distance) C4'-P energy: -40.639
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -44.322
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -56.651
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: 5, replica: 9
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -663.349611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.349611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.921396 (E_RNA)
where:
Base-Base interactions energy: -465.731
where: short stacking energy: -199.843
Base-Backbone interact. energy: -0.866
local terms energy: -197.324938
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -33.824
flat angles C4'-P-C4' energy: -44.745
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -58.115
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: 1
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -643.528105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.528105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.931577 (E_RNA)
where:
Base-Base interactions energy: -428.637
where: short stacking energy: -183.663
Base-Backbone interact. energy: -1.843
local terms energy: -214.451483
where:
bonds (distance) C4'-P energy: -43.481
bonds (distance) P-C4' energy: -37.571
flat angles C4'-P-C4' energy: -42.103
flat angles P-C4'-P energy: -34.264
tors. eta vs tors. theta energy: -57.033
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -618.260554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.260554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.851047 (E_RNA)
where:
Base-Base interactions energy: -439.631
where: short stacking energy: -180.337
Base-Backbone interact. energy: -0.031
local terms energy: -179.188874
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -43.054
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -53.898
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: 8, replica: 4
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -606.275953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.275953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.516441 (E_RNA)
where:
Base-Base interactions energy: -416.227
where: short stacking energy: -182.276
Base-Backbone interact. energy: -1.229
local terms energy: -190.060828
where:
bonds (distance) C4'-P energy: -34.610
bonds (distance) P-C4' energy: -37.152
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -58.693
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -548.076955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.076955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.661522 (E_RNA)
where:
Base-Base interactions energy: -379.272
where: short stacking energy: -145.013
Base-Backbone interact. energy: -0.632
local terms energy: -168.757502
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -35.469
flat angles C4'-P-C4' energy: -37.283
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -45.305
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: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -582.194208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.194208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.369153 (E_RNA)
where:
Base-Base interactions energy: -412.822
where: short stacking energy: -170.057
Base-Backbone interact. energy: -0.437
local terms energy: -170.110395
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -33.398
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -55.377
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: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -707.044067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.044067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.488718 (E_RNA)
where:
Base-Base interactions energy: -481.046
where: short stacking energy: -207.263
Base-Backbone interact. energy: -0.036
local terms energy: -226.406908
where:
bonds (distance) C4'-P energy: -37.230
bonds (distance) P-C4' energy: -38.016
flat angles C4'-P-C4' energy: -50.237
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -65.974
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: 10
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -693.798630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.798630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.703450 (E_RNA)
where:
Base-Base interactions energy: -479.316
where: short stacking energy: -197.881
Base-Backbone interact. energy: -0.347
local terms energy: -215.040332
where:
bonds (distance) C4'-P energy: -37.121
bonds (distance) P-C4' energy: -37.632
flat angles C4'-P-C4' energy: -43.885
flat angles P-C4'-P energy: -37.787
tors. eta vs tors. theta energy: -58.615
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -664.384989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.631669 (E_RNA)
where:
Base-Base interactions energy: -456.666
where: short stacking energy: -180.616
Base-Backbone interact. energy: -1.776
local terms energy: -206.189257
where:
bonds (distance) C4'-P energy: -39.605
bonds (distance) P-C4' energy: -38.618
flat angles C4'-P-C4' energy: -44.418
flat angles P-C4'-P energy: -30.400
tors. eta vs tors. theta energy: -53.149
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: 7
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -665.208626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.208626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.485635 (E_RNA)
where:
Base-Base interactions energy: -468.365
where: short stacking energy: -181.791
Base-Backbone interact. energy: -0.377
local terms energy: -196.743345
where:
bonds (distance) C4'-P energy: -33.280
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -47.458
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -58.244
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: 5, replica: 9
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -651.607854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.607854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.182708 (E_RNA)
where:
Base-Base interactions energy: -451.708
where: short stacking energy: -181.388
Base-Backbone interact. energy: -0.372
local terms energy: -200.103402
where:
bonds (distance) C4'-P energy: -37.494
bonds (distance) P-C4' energy: -38.773
flat angles C4'-P-C4' energy: -43.171
flat angles P-C4'-P energy: -26.533
tors. eta vs tors. theta energy: -54.131
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -634.857344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.857344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.032128 (E_RNA)
where:
Base-Base interactions energy: -446.602
where: short stacking energy: -177.496
Base-Backbone interact. energy: 1.069
local terms energy: -189.499452
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -37.553
flat angles P-C4'-P energy: -33.813
tors. eta vs tors. theta energy: -58.541
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -601.573604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.573604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.327702 (E_RNA)
where:
Base-Base interactions energy: -415.475
where: short stacking energy: -165.481
Base-Backbone interact. energy: -1.456
local terms energy: -185.397361
where:
bonds (distance) C4'-P energy: -36.052
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -42.155
flat angles P-C4'-P energy: -29.159
tors. eta vs tors. theta energy: -51.188
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: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -612.139260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.139260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.254661 (E_RNA)
where:
Base-Base interactions energy: -426.453
where: short stacking energy: -173.932
Base-Backbone interact. energy: -0.107
local terms energy: -186.694665
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -32.672
flat angles C4'-P-C4' energy: -38.634
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -57.616
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: 9, replica: 8
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -554.455554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.455554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.652532 (E_RNA)
where:
Base-Base interactions energy: -397.890
where: short stacking energy: -150.694
Base-Backbone interact. energy: 1.558
local terms energy: -159.321005
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -35.223
flat angles C4'-P-C4' energy: -38.473
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -43.524
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -575.256937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.256937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.117129 (E_RNA)
where:
Base-Base interactions energy: -395.979
where: short stacking energy: -157.376
Base-Backbone interact. energy: 0.810
local terms energy: -180.947655
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -38.591
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -48.371
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: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -699.908184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.908184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.453345 (E_RNA)
where:
Base-Base interactions energy: -484.690
where: short stacking energy: -212.051
Base-Backbone interact. energy: -0.178
local terms energy: -215.584739
where:
bonds (distance) C4'-P energy: -40.685
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -47.386
flat angles P-C4'-P energy: -31.909
tors. eta vs tors. theta energy: -62.367
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: 3
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -679.098665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.098665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.667936 (E_RNA)
where:
Base-Base interactions energy: -470.268
where: short stacking energy: -184.092
Base-Backbone interact. energy: -0.898
local terms energy: -208.502080
where:
bonds (distance) C4'-P energy: -41.467
bonds (distance) P-C4' energy: -39.929
flat angles C4'-P-C4' energy: -46.114
flat angles P-C4'-P energy: -29.435
tors. eta vs tors. theta energy: -51.558
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: 10
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -677.784755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.784755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.722455 (E_RNA)
where:
Base-Base interactions energy: -464.304
where: short stacking energy: -189.838
Base-Backbone interact. energy: -1.992
local terms energy: -212.426210
where:
bonds (distance) C4'-P energy: -40.097
bonds (distance) P-C4' energy: -34.627
flat angles C4'-P-C4' energy: -45.295
flat angles P-C4'-P energy: -33.416
tors. eta vs tors. theta energy: -58.991
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -663.523497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.523497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.033561 (E_RNA)
where:
Base-Base interactions energy: -458.815
where: short stacking energy: -188.197
Base-Backbone interact. energy: -1.134
local terms energy: -204.084390
where:
bonds (distance) C4'-P energy: -39.190
bonds (distance) P-C4' energy: -36.764
flat angles C4'-P-C4' energy: -38.607
flat angles P-C4'-P energy: -35.960
tors. eta vs tors. theta energy: -53.564
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -655.836428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.836428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.314172 (E_RNA)
where:
Base-Base interactions energy: -459.992
where: short stacking energy: -190.569
Base-Backbone interact. energy: -0.067
local terms energy: -196.255067
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -37.096
flat angles C4'-P-C4' energy: -42.308
flat angles P-C4'-P energy: -30.997
tors. eta vs tors. theta energy: -60.322
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: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -646.068368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.068368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.764302 (E_RNA)
where:
Base-Base interactions energy: -456.769
where: short stacking energy: -184.466
Base-Backbone interact. energy: 1.215
local terms energy: -191.210016
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -45.260
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -57.643
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: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -603.145769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.145769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.431609 (E_RNA)
where:
Base-Base interactions energy: -420.931
where: short stacking energy: -171.689
Base-Backbone interact. energy: -1.276
local terms energy: -181.225261
where:
bonds (distance) C4'-P energy: -30.049
bonds (distance) P-C4' energy: -44.331
flat angles C4'-P-C4' energy: -37.525
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -45.010
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -610.675040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.675040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.302608 (E_RNA)
where:
Base-Base interactions energy: -417.180
where: short stacking energy: -169.820
Base-Backbone interact. energy: -0.039
local terms energy: -194.083507
where:
bonds (distance) C4'-P energy: -31.720
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -43.366
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -58.269
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: 9, replica: 8
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -547.415326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.415326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.864223 (E_RNA)
where:
Base-Base interactions energy: -375.198
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.120
local terms energy: -173.545629
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -37.941
flat angles P-C4'-P energy: -34.120
tors. eta vs tors. theta energy: -49.826
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: 10, replica: 2
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -558.465164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.465164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.350886 (E_RNA)
where:
Base-Base interactions energy: -380.030
where: short stacking energy: -151.181
Base-Backbone interact. energy: -1.825
local terms energy: -178.496506
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -48.551
Dist. restrs. and SS energy: 1.886 (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: 3
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -690.259213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.259213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.684249 (E_RNA)
where:
Base-Base interactions energy: -469.663
where: short stacking energy: -190.363
Base-Backbone interact. energy: 0.582
local terms energy: -221.602432
where:
bonds (distance) C4'-P energy: -40.942
bonds (distance) P-C4' energy: -44.025
flat angles C4'-P-C4' energy: -44.108
flat angles P-C4'-P energy: -30.906
tors. eta vs tors. theta energy: -61.621
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: 5
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -685.309018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.309018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.476097 (E_RNA)
where:
Base-Base interactions energy: -472.225
where: short stacking energy: -191.358
Base-Backbone interact. energy: -0.224
local terms energy: -213.027146
where:
bonds (distance) C4'-P energy: -36.126
bonds (distance) P-C4' energy: -39.843
flat angles C4'-P-C4' energy: -42.836
flat angles P-C4'-P energy: -32.551
tors. eta vs tors. theta energy: -61.670
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: 3, replica: 7
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -687.617376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.617376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.081922 (E_RNA)
where:
Base-Base interactions energy: -480.430
where: short stacking energy: -188.141
Base-Backbone interact. energy: -0.638
local terms energy: -207.013341
where:
bonds (distance) C4'-P energy: -44.235
bonds (distance) P-C4' energy: -33.815
flat angles C4'-P-C4' energy: -45.143
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -55.935
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -674.082409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.082409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.546010 (E_RNA)
where:
Base-Base interactions energy: -466.504
where: short stacking energy: -182.945
Base-Backbone interact. energy: -0.563
local terms energy: -207.479057
where:
bonds (distance) C4'-P energy: -36.960
bonds (distance) P-C4' energy: -36.512
flat angles C4'-P-C4' energy: -43.768
flat angles P-C4'-P energy: -31.328
tors. eta vs tors. theta energy: -58.912
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: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -660.868731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.868731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.463430 (E_RNA)
where:
Base-Base interactions energy: -455.848
where: short stacking energy: -182.956
Base-Backbone interact. energy: -0.281
local terms energy: -205.333722
where:
bonds (distance) C4'-P energy: -41.703
bonds (distance) P-C4' energy: -40.502
flat angles C4'-P-C4' energy: -40.022
flat angles P-C4'-P energy: -28.362
tors. eta vs tors. theta energy: -54.745
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: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -642.198144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.198144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.216740 (E_RNA)
where:
Base-Base interactions energy: -442.377
where: short stacking energy: -193.475
Base-Backbone interact. energy: -1.812
local terms energy: -199.028088
where:
bonds (distance) C4'-P energy: -33.828
bonds (distance) P-C4' energy: -32.248
flat angles C4'-P-C4' energy: -42.824
flat angles P-C4'-P energy: -27.006
tors. eta vs tors. theta energy: -63.122
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -619.507529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.507529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.897374 (E_RNA)
where:
Base-Base interactions energy: -428.210
where: short stacking energy: -171.332
Base-Backbone interact. energy: -0.581
local terms energy: -191.106040
where:
bonds (distance) C4'-P energy: -39.168
bonds (distance) P-C4' energy: -39.139
flat angles C4'-P-C4' energy: -37.332
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -54.361
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: 110
Temperature: 1.250000
Total energy: -591.112996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.112996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.703650 (E_RNA)
where:
Base-Base interactions energy: -420.488
where: short stacking energy: -163.157
Base-Backbone interact. energy: 0.212
local terms energy: -171.427174
where:
bonds (distance) C4'-P energy: -22.036
bonds (distance) P-C4' energy: -35.797
flat angles C4'-P-C4' energy: -41.339
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -47.623
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -581.151965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.151965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.940628 (E_RNA)
where:
Base-Base interactions energy: -400.026
where: short stacking energy: -159.846
Base-Backbone interact. energy: 0.348
local terms energy: -182.262958
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -37.076
flat angles C4'-P-C4' energy: -42.872
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -556.940167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.940167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.533318 (E_RNA)
where:
Base-Base interactions energy: -389.424
where: short stacking energy: -139.277
Base-Backbone interact. energy: -0.127
local terms energy: -167.982281
where:
bonds (distance) C4'-P energy: -33.713
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -42.337
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -42.579
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: 1, replica: 3
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -701.631210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.631210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.849929 (E_RNA)
where:
Base-Base interactions energy: -482.238
where: short stacking energy: -196.075
Base-Backbone interact. energy: -0.375
local terms energy: -219.237310
where:
bonds (distance) C4'-P energy: -40.060
bonds (distance) P-C4' energy: -42.857
flat angles C4'-P-C4' energy: -46.735
flat angles P-C4'-P energy: -33.101
tors. eta vs tors. theta energy: -56.484
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: 7
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -687.506974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.506974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.092672 (E_RNA)
where:
Base-Base interactions energy: -481.734
where: short stacking energy: -204.079
Base-Backbone interact. energy: 2.066
local terms energy: -208.425214
where:
bonds (distance) C4'-P energy: -37.145
bonds (distance) P-C4' energy: -36.302
flat angles C4'-P-C4' energy: -49.143
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -60.407
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -676.094890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.094890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.486603 (E_RNA)
where:
Base-Base interactions energy: -474.041
where: short stacking energy: -194.386
Base-Backbone interact. energy: -0.053
local terms energy: -202.392725
where:
bonds (distance) C4'-P energy: -34.361
bonds (distance) P-C4' energy: -37.363
flat angles C4'-P-C4' energy: -41.158
flat angles P-C4'-P energy: -30.723
tors. eta vs tors. theta energy: -58.788
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -658.946420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.946420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.356999 (E_RNA)
where:
Base-Base interactions energy: -456.791
where: short stacking energy: -181.531
Base-Backbone interact. energy: -0.105
local terms energy: -202.461476
where:
bonds (distance) C4'-P energy: -36.203
bonds (distance) P-C4' energy: -33.212
flat angles C4'-P-C4' energy: -39.981
flat angles P-C4'-P energy: -33.742
tors. eta vs tors. theta energy: -59.323
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -664.445158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.445158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.130393 (E_RNA)
where:
Base-Base interactions energy: -457.439
where: short stacking energy: -195.371
Base-Backbone interact. energy: 0.005
local terms energy: -207.696814
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -36.095
flat angles C4'-P-C4' energy: -46.775
flat angles P-C4'-P energy: -33.466
tors. eta vs tors. theta energy: -56.995
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -640.651148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.999921 (E_RNA)
where:
Base-Base interactions energy: -448.215
where: short stacking energy: -184.316
Base-Backbone interact. energy: -0.258
local terms energy: -192.527588
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -38.684
flat angles C4'-P-C4' energy: -45.212
flat angles P-C4'-P energy: -29.033
tors. eta vs tors. theta energy: -52.489
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: 6
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -636.862777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.862777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.665805 (E_RNA)
where:
Base-Base interactions energy: -439.638
where: short stacking energy: -184.524
Base-Backbone interact. energy: -0.847
local terms energy: -197.180976
where:
bonds (distance) C4'-P energy: -36.863
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -45.364
flat angles P-C4'-P energy: -28.344
tors. eta vs tors. theta energy: -53.719
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: 8, replica: 2
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -587.891616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.891616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.900039 (E_RNA)
where:
Base-Base interactions energy: -405.523
where: short stacking energy: -165.688
Base-Backbone interact. energy: -0.803
local terms energy: -183.573344
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -36.010
flat angles C4'-P-C4' energy: -38.663
flat angles P-C4'-P energy: -29.512
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -567.085878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.085878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.261774 (E_RNA)
where:
Base-Base interactions energy: -391.711
where: short stacking energy: -165.788
Base-Backbone interact. energy: 0.305
local terms energy: -176.855824
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -40.118
flat angles C4'-P-C4' energy: -36.917
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -50.937
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: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -516.147467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.147467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.276688 (E_RNA)
where:
Base-Base interactions energy: -369.217
where: short stacking energy: -139.137
Base-Backbone interact. energy: -1.529
local terms energy: -146.529967
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -39.112
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -705.921987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.921987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.348252 (E_RNA)
where:
Base-Base interactions energy: -484.757
where: short stacking energy: -192.787
Base-Backbone interact. energy: -0.358
local terms energy: -221.233736
where:
bonds (distance) C4'-P energy: -40.052
bonds (distance) P-C4' energy: -46.743
flat angles C4'-P-C4' energy: -46.493
flat angles P-C4'-P energy: -30.462
tors. eta vs tors. theta energy: -57.483
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: 3
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -681.142478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.142478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.692342 (E_RNA)
where:
Base-Base interactions energy: -469.767
where: short stacking energy: -191.099
Base-Backbone interact. energy: -0.709
local terms energy: -211.216785
where:
bonds (distance) C4'-P energy: -35.298
bonds (distance) P-C4' energy: -34.918
flat angles C4'-P-C4' energy: -45.293
flat angles P-C4'-P energy: -35.568
tors. eta vs tors. theta energy: -60.140
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -657.944516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.944516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.708514 (E_RNA)
where:
Base-Base interactions energy: -449.212
where: short stacking energy: -187.375
Base-Backbone interact. energy: 0.148
local terms energy: -209.644574
where:
bonds (distance) C4'-P energy: -39.559
bonds (distance) P-C4' energy: -40.230
flat angles C4'-P-C4' energy: -42.085
flat angles P-C4'-P energy: -29.232
tors. eta vs tors. theta energy: -58.538
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -665.101135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.101135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.729480 (E_RNA)
where:
Base-Base interactions energy: -457.242
where: short stacking energy: -187.306
Base-Backbone interact. energy: 1.912
local terms energy: -210.399500
where:
bonds (distance) C4'-P energy: -42.262
bonds (distance) P-C4' energy: -42.538
flat angles C4'-P-C4' energy: -45.852
flat angles P-C4'-P energy: -27.997
tors. eta vs tors. theta energy: -51.750
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -629.899685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.899685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.739742 (E_RNA)
where:
Base-Base interactions energy: -437.361
where: short stacking energy: -181.487
Base-Backbone interact. energy: -0.642
local terms energy: -192.737217
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -36.903
flat angles C4'-P-C4' energy: -40.819
flat angles P-C4'-P energy: -33.201
tors. eta vs tors. theta energy: -50.838
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -644.980720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.980720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.774010 (E_RNA)
where:
Base-Base interactions energy: -450.846
where: short stacking energy: -174.022
Base-Backbone interact. energy: -0.948
local terms energy: -193.980235
where:
bonds (distance) C4'-P energy: -33.125
bonds (distance) P-C4' energy: -43.365
flat angles C4'-P-C4' energy: -39.663
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -57.481
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: 6
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -617.120077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.120077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.104635 (E_RNA)
where:
Base-Base interactions energy: -429.731
where: short stacking energy: -186.988
Base-Backbone interact. energy: -0.679
local terms energy: -187.694720
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -43.277
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -53.720
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -622.854297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.854297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.342684 (E_RNA)
where:
Base-Base interactions energy: -449.076
where: short stacking energy: -169.436
Base-Backbone interact. energy: -1.267
local terms energy: -172.999911
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -41.986
flat angles P-C4'-P energy: -28.244
tors. eta vs tors. theta energy: -46.889
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: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -574.056973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.056973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.434498 (E_RNA)
where:
Base-Base interactions energy: -408.128
where: short stacking energy: -153.355
Base-Backbone interact. energy: 0.095
local terms energy: -167.401214
where:
bonds (distance) C4'-P energy: -36.906
bonds (distance) P-C4' energy: -37.459
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -39.843
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: 10, replica: 4
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -563.889189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.889189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.316711 (E_RNA)
where:
Base-Base interactions energy: -395.486
where: short stacking energy: -159.341
Base-Backbone interact. energy: -0.615
local terms energy: -172.215714
where:
bonds (distance) C4'-P energy: -32.155
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -56.069
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -702.875593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.875593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.257173 (E_RNA)
where:
Base-Base interactions energy: -485.442
where: short stacking energy: -203.477
Base-Backbone interact. energy: -1.213
local terms energy: -216.602598
where:
bonds (distance) C4'-P energy: -37.136
bonds (distance) P-C4' energy: -47.176
flat angles C4'-P-C4' energy: -43.479
flat angles P-C4'-P energy: -30.578
tors. eta vs tors. theta energy: -58.234
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -684.236165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.236165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.875619 (E_RNA)
where:
Base-Base interactions energy: -474.941
where: short stacking energy: -197.489
Base-Backbone interact. energy: -0.173
local terms energy: -209.761932
where:
bonds (distance) C4'-P energy: -40.232
bonds (distance) P-C4' energy: -35.284
flat angles C4'-P-C4' energy: -41.998
flat angles P-C4'-P energy: -32.720
tors. eta vs tors. theta energy: -59.528
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -670.909000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.909000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.338617 (E_RNA)
where:
Base-Base interactions energy: -469.144
where: short stacking energy: -185.728
Base-Backbone interact. energy: -0.406
local terms energy: -201.788429
where:
bonds (distance) C4'-P energy: -38.481
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -47.071
flat angles P-C4'-P energy: -27.670
tors. eta vs tors. theta energy: -58.855
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -654.722922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.722922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.571885 (E_RNA)
where:
Base-Base interactions energy: -460.909
where: short stacking energy: -176.012
Base-Backbone interact. energy: -0.372
local terms energy: -194.291432
where:
bonds (distance) C4'-P energy: -38.283
bonds (distance) P-C4' energy: -37.295
flat angles C4'-P-C4' energy: -36.974
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -53.383
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -662.826632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.316410 (E_RNA)
where:
Base-Base interactions energy: -462.974
where: short stacking energy: -188.998
Base-Backbone interact. energy: -0.694
local terms energy: -199.647846
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -41.147
flat angles C4'-P-C4' energy: -40.553
flat angles P-C4'-P energy: -31.320
tors. eta vs tors. theta energy: -57.193
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -647.186696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.186696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.247887 (E_RNA)
where:
Base-Base interactions energy: -455.572
where: short stacking energy: -185.684
Base-Backbone interact. energy: -1.874
local terms energy: -190.802269
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -35.830
flat angles C4'-P-C4' energy: -37.250
flat angles P-C4'-P energy: -30.040
tors. eta vs tors. theta energy: -57.824
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -624.716267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.716267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.246385 (E_RNA)
where:
Base-Base interactions energy: -431.862
where: short stacking energy: -168.819
Base-Backbone interact. energy: -1.525
local terms energy: -191.860113
where:
bonds (distance) C4'-P energy: -33.414
bonds (distance) P-C4' energy: -34.241
flat angles C4'-P-C4' energy: -47.150
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -52.085
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: 8
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -600.620702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.620702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.880473 (E_RNA)
where:
Base-Base interactions energy: -429.239
where: short stacking energy: -155.071
Base-Backbone interact. energy: -0.742
local terms energy: -171.899526
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -37.301
flat angles P-C4'-P energy: -32.174
tors. eta vs tors. theta energy: -41.819
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -572.339002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.339002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.836393 (E_RNA)
where:
Base-Base interactions energy: -385.119
where: short stacking energy: -149.442
Base-Backbone interact. energy: -0.774
local terms energy: -187.943132
where:
bonds (distance) C4'-P energy: -37.999
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -39.232
flat angles P-C4'-P energy: -31.799
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -578.310860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.310860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.038383 (E_RNA)
where:
Base-Base interactions energy: -408.706
where: short stacking energy: -170.922
Base-Backbone interact. energy: 4.386
local terms energy: -174.717818
where:
bonds (distance) C4'-P energy: -39.003
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -54.851
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: 1, replica: 5
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -704.383028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.383028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.482497 (E_RNA)
where:
Base-Base interactions energy: -486.125
where: short stacking energy: -205.868
Base-Backbone interact. energy: -0.461
local terms energy: -217.896587
where:
bonds (distance) C4'-P energy: -36.445
bonds (distance) P-C4' energy: -42.918
flat angles C4'-P-C4' energy: -45.483
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -61.597
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: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -691.348434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.070013 (E_RNA)
where:
Base-Base interactions energy: -470.310
where: short stacking energy: -201.275
Base-Backbone interact. energy: 1.480
local terms energy: -223.240087
where:
bonds (distance) C4'-P energy: -38.429
bonds (distance) P-C4' energy: -42.513
flat angles C4'-P-C4' energy: -49.668
flat angles P-C4'-P energy: -30.619
tors. eta vs tors. theta energy: -62.011
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: 114
Temperature: 1.000000
Total energy: -660.966439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.966439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.491140 (E_RNA)
where:
Base-Base interactions energy: -451.448
where: short stacking energy: -181.926
Base-Backbone interact. energy: -2.670
local terms energy: -208.373070
where:
bonds (distance) C4'-P energy: -36.197
bonds (distance) P-C4' energy: -41.954
flat angles C4'-P-C4' energy: -41.593
flat angles P-C4'-P energy: -31.294
tors. eta vs tors. theta energy: -57.334
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -662.503918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.882646 (E_RNA)
where:
Base-Base interactions energy: -458.716
where: short stacking energy: -195.484
Base-Backbone interact. energy: -0.963
local terms energy: -203.203624
where:
bonds (distance) C4'-P energy: -42.594
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -41.965
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -64.312
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: 9
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -653.358108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.358108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.973673 (E_RNA)
where:
Base-Base interactions energy: -446.488
where: short stacking energy: -176.401
Base-Backbone interact. energy: -0.657
local terms energy: -206.828302
where:
bonds (distance) C4'-P energy: -35.136
bonds (distance) P-C4' energy: -43.397
flat angles C4'-P-C4' energy: -48.134
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -52.692
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: 6, replica: 10
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -646.901734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.901734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.559174 (E_RNA)
where:
Base-Base interactions energy: -445.750
where: short stacking energy: -184.642
Base-Backbone interact. energy: -2.528
local terms energy: -199.281548
where:
bonds (distance) C4'-P energy: -36.139
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -27.832
tors. eta vs tors. theta energy: -60.973
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: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -619.735498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.735498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.633565 (E_RNA)
where:
Base-Base interactions energy: -434.834
where: short stacking energy: -176.516
Base-Backbone interact. energy: -0.823
local terms energy: -184.977319
where:
bonds (distance) C4'-P energy: -34.047
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -42.718
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -52.297
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -573.991143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.991143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.439128 (E_RNA)
where:
Base-Base interactions energy: -407.514
where: short stacking energy: -151.919
Base-Backbone interact. energy: -0.822
local terms energy: -166.103351
where:
bonds (distance) C4'-P energy: -37.797
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -44.196
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: 4
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -571.200915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.200915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.233538 (E_RNA)
where:
Base-Base interactions energy: -396.333
where: short stacking energy: -157.378
Base-Backbone interact. energy: 1.214
local terms energy: -177.114866
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -40.937
flat angles P-C4'-P energy: -27.241
tors. eta vs tors. theta energy: -54.980
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -576.775903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.409333 (E_RNA)
where:
Base-Base interactions energy: -418.607
where: short stacking energy: -165.512
Base-Backbone interact. energy: 0.012
local terms energy: -158.814727
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -52.709
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: 115
Temperature: 0.900000
Total energy: -707.720166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.720166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.419232 (E_RNA)
where:
Base-Base interactions energy: -493.977
where: short stacking energy: -209.601
Base-Backbone interact. energy: -0.038
local terms energy: -214.403833
where:
bonds (distance) C4'-P energy: -42.985
bonds (distance) P-C4' energy: -41.052
flat angles C4'-P-C4' energy: -46.639
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -61.790
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -693.973957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.973957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.499276 (E_RNA)
where:
Base-Base interactions energy: -482.888
where: short stacking energy: -195.217
Base-Backbone interact. energy: -1.050
local terms energy: -210.560746
where:
bonds (distance) C4'-P energy: -41.712
bonds (distance) P-C4' energy: -42.428
flat angles C4'-P-C4' energy: -45.590
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -56.400
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -673.031687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.031687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.405039 (E_RNA)
where:
Base-Base interactions energy: -452.340
where: short stacking energy: -189.841
Base-Backbone interact. energy: -0.921
local terms energy: -220.144041
where:
bonds (distance) C4'-P energy: -46.327
bonds (distance) P-C4' energy: -40.840
flat angles C4'-P-C4' energy: -46.189
flat angles P-C4'-P energy: -30.470
tors. eta vs tors. theta energy: -56.317
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -685.012364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.012364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.488450 (E_RNA)
where:
Base-Base interactions energy: -468.384
where: short stacking energy: -198.981
Base-Backbone interact. energy: -1.615
local terms energy: -215.488749
where:
bonds (distance) C4'-P energy: -40.816
bonds (distance) P-C4' energy: -35.188
flat angles C4'-P-C4' energy: -46.194
flat angles P-C4'-P energy: -31.500
tors. eta vs tors. theta energy: -61.791
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: 5, replica: 9
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -663.804233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.804233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.463592 (E_RNA)
where:
Base-Base interactions energy: -447.658
where: short stacking energy: -185.776
Base-Backbone interact. energy: -0.707
local terms energy: -216.098190
where:
bonds (distance) C4'-P energy: -39.843
bonds (distance) P-C4' energy: -40.540
flat angles C4'-P-C4' energy: -46.471
flat angles P-C4'-P energy: -30.710
tors. eta vs tors. theta energy: -58.535
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: 6, replica: 10
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -640.270019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.270019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.252383 (E_RNA)
where:
Base-Base interactions energy: -445.521
where: short stacking energy: -185.240
Base-Backbone interact. energy: -0.273
local terms energy: -195.458087
where:
bonds (distance) C4'-P energy: -41.100
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -31.587
tors. eta vs tors. theta energy: -55.508
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -622.186023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.186023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.104084 (E_RNA)
where:
Base-Base interactions energy: -436.751
where: short stacking energy: -181.943
Base-Backbone interact. energy: -0.543
local terms energy: -185.810595
where:
bonds (distance) C4'-P energy: -33.621
bonds (distance) P-C4' energy: -33.156
flat angles C4'-P-C4' energy: -40.942
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -59.697
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: 8
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -584.218174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.218174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.731934 (E_RNA)
where:
Base-Base interactions energy: -407.489
where: short stacking energy: -162.395
Base-Backbone interact. energy: -0.214
local terms energy: -177.028804
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -42.294
flat angles C4'-P-C4' energy: -41.271
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -44.610
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: 9, replica: 4
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -577.828004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.535321 (E_RNA)
where:
Base-Base interactions energy: -403.690
where: short stacking energy: -176.384
Base-Backbone interact. energy: 0.589
local terms energy: -175.434148
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -36.721
flat angles C4'-P-C4' energy: -39.710
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -569.421056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.421056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.873058 (E_RNA)
where:
Base-Base interactions energy: -411.625
where: short stacking energy: -152.673
Base-Backbone interact. energy: -0.738
local terms energy: -157.510645
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -34.318
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -51.047
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: 5
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -703.111755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.481681 (E_RNA)
where:
Base-Base interactions energy: -481.065
where: short stacking energy: -210.696
Base-Backbone interact. energy: -0.067
local terms energy: -222.349929
where:
bonds (distance) C4'-P energy: -38.714
bonds (distance) P-C4' energy: -40.743
flat angles C4'-P-C4' energy: -45.727
flat angles P-C4'-P energy: -32.164
tors. eta vs tors. theta energy: -65.002
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -689.215320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.215320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.363338 (E_RNA)
where:
Base-Base interactions energy: -481.483
where: short stacking energy: -192.107
Base-Backbone interact. energy: -0.959
local terms energy: -207.921259
where:
bonds (distance) C4'-P energy: -39.815
bonds (distance) P-C4' energy: -39.473
flat angles C4'-P-C4' energy: -43.982
flat angles P-C4'-P energy: -29.826
tors. eta vs tors. theta energy: -54.825
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: 3, replica: 7
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -679.062668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.062668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.986940 (E_RNA)
where:
Base-Base interactions energy: -459.925
where: short stacking energy: -185.572
Base-Backbone interact. energy: -0.465
local terms energy: -219.597084
where:
bonds (distance) C4'-P energy: -39.498
bonds (distance) P-C4' energy: -47.068
flat angles C4'-P-C4' energy: -37.138
flat angles P-C4'-P energy: -35.255
tors. eta vs tors. theta energy: -60.639
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: 4, replica: 3
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -666.063280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.063280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.410213 (E_RNA)
where:
Base-Base interactions energy: -454.542
where: short stacking energy: -182.032
Base-Backbone interact. energy: -0.877
local terms energy: -210.990346
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -46.547
flat angles C4'-P-C4' energy: -42.924
flat angles P-C4'-P energy: -33.571
tors. eta vs tors. theta energy: -60.423
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: 5, replica: 9
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -677.730429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.730429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.115111 (E_RNA)
where:
Base-Base interactions energy: -466.589
where: short stacking energy: -190.448
Base-Backbone interact. energy: -0.099
local terms energy: -211.427438
where:
bonds (distance) C4'-P energy: -36.847
bonds (distance) P-C4' energy: -32.006
flat angles C4'-P-C4' energy: -47.471
flat angles P-C4'-P energy: -32.054
tors. eta vs tors. theta energy: -63.050
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -633.770164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.770164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.862551 (E_RNA)
where:
Base-Base interactions energy: -433.206
where: short stacking energy: -182.346
Base-Backbone interact. energy: -0.680
local terms energy: -200.976123
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -43.677
flat angles C4'-P-C4' energy: -39.509
flat angles P-C4'-P energy: -27.606
tors. eta vs tors. theta energy: -60.193
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -606.834362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.475993 (E_RNA)
where:
Base-Base interactions energy: -419.919
where: short stacking energy: -171.813
Base-Backbone interact. energy: -1.448
local terms energy: -186.108136
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -40.732
flat angles C4'-P-C4' energy: -38.497
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -52.286
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -611.726135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.726135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.169395 (E_RNA)
where:
Base-Base interactions energy: -420.585
where: short stacking energy: -166.532
Base-Backbone interact. energy: -0.596
local terms energy: -190.988018
where:
bonds (distance) C4'-P energy: -33.902
bonds (distance) P-C4' energy: -34.580
flat angles C4'-P-C4' energy: -41.742
flat angles P-C4'-P energy: -29.841
tors. eta vs tors. theta energy: -50.924
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: 9, replica: 4
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -594.948110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.948110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.310763 (E_RNA)
where:
Base-Base interactions energy: -415.087
where: short stacking energy: -168.421
Base-Backbone interact. energy: -0.729
local terms energy: -179.495281
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -56.893
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: 10, replica: 2
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -557.860384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.860384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.907204 (E_RNA)
where:
Base-Base interactions energy: -382.789
where: short stacking energy: -155.183
Base-Backbone interact. energy: 0.980
local terms energy: -178.098682
where:
bonds (distance) C4'-P energy: -41.420
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -37.096
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -46.946
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: 5
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -696.967971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.967971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.612576 (E_RNA)
where:
Base-Base interactions energy: -476.664
where: short stacking energy: -203.758
Base-Backbone interact. energy: -0.088
local terms energy: -220.860072
where:
bonds (distance) C4'-P energy: -38.221
bonds (distance) P-C4' energy: -42.066
flat angles C4'-P-C4' energy: -44.821
flat angles P-C4'-P energy: -29.806
tors. eta vs tors. theta energy: -65.945
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -692.923720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.923720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.322229 (E_RNA)
where:
Base-Base interactions energy: -485.501
where: short stacking energy: -194.323
Base-Backbone interact. energy: -1.120
local terms energy: -206.701720
where:
bonds (distance) C4'-P energy: -38.526
bonds (distance) P-C4' energy: -36.667
flat angles C4'-P-C4' energy: -46.741
flat angles P-C4'-P energy: -30.310
tors. eta vs tors. theta energy: -54.457
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: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -682.469796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.469796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.853136 (E_RNA)
where:
Base-Base interactions energy: -480.927
where: short stacking energy: -187.805
Base-Backbone interact. energy: -1.027
local terms energy: -200.898946
where:
bonds (distance) C4'-P energy: -35.483
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -45.144
flat angles P-C4'-P energy: -28.072
tors. eta vs tors. theta energy: -57.981
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -650.352994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.352994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.236946 (E_RNA)
where:
Base-Base interactions energy: -452.015
where: short stacking energy: -176.750
Base-Backbone interact. energy: -0.865
local terms energy: -198.356302
where:
bonds (distance) C4'-P energy: -36.771
bonds (distance) P-C4' energy: -35.562
flat angles C4'-P-C4' energy: -43.321
flat angles P-C4'-P energy: -29.161
tors. eta vs tors. theta energy: -53.542
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -654.391750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.391750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.236472 (E_RNA)
where:
Base-Base interactions energy: -463.202
where: short stacking energy: -198.545
Base-Backbone interact. energy: -0.768
local terms energy: -191.267156
where:
bonds (distance) C4'-P energy: -36.960
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -42.151
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -65.548
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: 6, replica: 10
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -644.420473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.420473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.007261 (E_RNA)
where:
Base-Base interactions energy: -446.674
where: short stacking energy: -176.289
Base-Backbone interact. energy: -0.974
local terms energy: -197.359791
where:
bonds (distance) C4'-P energy: -40.261
bonds (distance) P-C4' energy: -36.159
flat angles C4'-P-C4' energy: -43.008
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -54.510
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: 8
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -612.456578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.456578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.642852 (E_RNA)
where:
Base-Base interactions energy: -433.904
where: short stacking energy: -180.455
Base-Backbone interact. energy: -0.089
local terms energy: -179.649963
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -32.138
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -32.382
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -602.697074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.697074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.441485 (E_RNA)
where:
Base-Base interactions energy: -417.166
where: short stacking energy: -177.120
Base-Backbone interact. energy: -0.482
local terms energy: -185.793588
where:
bonds (distance) C4'-P energy: -32.938
bonds (distance) P-C4' energy: -35.173
flat angles C4'-P-C4' energy: -41.809
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -55.650
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -584.611569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.611569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.855675 (E_RNA)
where:
Base-Base interactions energy: -404.149
where: short stacking energy: -167.777
Base-Backbone interact. energy: -1.363
local terms energy: -180.343276
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -47.294
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -49.284
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: 2
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -548.924762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.924762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.592880 (E_RNA)
where:
Base-Base interactions energy: -385.246
where: short stacking energy: -156.078
Base-Backbone interact. energy: -0.659
local terms energy: -166.688088
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -34.793
flat angles C4'-P-C4' energy: -38.426
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -41.491
Dist. restrs. and SS energy: 3.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -704.207176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.207176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.389966 (E_RNA)
where:
Base-Base interactions energy: -479.587
where: short stacking energy: -198.064
Base-Backbone interact. energy: -1.365
local terms energy: -223.438638
where:
bonds (distance) C4'-P energy: -45.344
bonds (distance) P-C4' energy: -43.154
flat angles C4'-P-C4' energy: -45.561
flat angles P-C4'-P energy: -30.097
tors. eta vs tors. theta energy: -59.283
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: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -691.438343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.438343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.821443 (E_RNA)
where:
Base-Base interactions energy: -468.898
where: short stacking energy: -196.756
Base-Backbone interact. energy: -0.487
local terms energy: -222.436405
where:
bonds (distance) C4'-P energy: -41.459
bonds (distance) P-C4' energy: -41.245
flat angles C4'-P-C4' energy: -49.205
flat angles P-C4'-P energy: -30.621
tors. eta vs tors. theta energy: -59.906
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -669.682699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.682699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.247599 (E_RNA)
where:
Base-Base interactions energy: -471.266
where: short stacking energy: -186.232
Base-Backbone interact. energy: -0.481
local terms energy: -198.501221
where:
bonds (distance) C4'-P energy: -42.561
bonds (distance) P-C4' energy: -37.229
flat angles C4'-P-C4' energy: -39.513
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -56.872
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: 7
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -669.645370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.645370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.952423 (E_RNA)
where:
Base-Base interactions energy: -473.492
where: short stacking energy: -192.712
Base-Backbone interact. energy: -0.092
local terms energy: -196.368519
where:
bonds (distance) C4'-P energy: -37.082
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -46.208
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -58.220
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: 5, replica: 10
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -651.364463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.364463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.217169 (E_RNA)
where:
Base-Base interactions energy: -452.790
where: short stacking energy: -183.926
Base-Backbone interact. energy: -0.671
local terms energy: -198.756402
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -34.886
flat angles C4'-P-C4' energy: -40.832
flat angles P-C4'-P energy: -30.822
tors. eta vs tors. theta energy: -59.501
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: 6, replica: 3
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -630.267714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.267714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.485297 (E_RNA)
where:
Base-Base interactions energy: -440.379
where: short stacking energy: -174.493
Base-Backbone interact. energy: -0.664
local terms energy: -189.443031
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -37.955
flat angles P-C4'-P energy: -31.382
tors. eta vs tors. theta energy: -56.187
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: 118
Temperature: 1.200000
Total energy: -630.911666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.911666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.491062 (E_RNA)
where:
Base-Base interactions energy: -438.173
where: short stacking energy: -174.398
Base-Backbone interact. energy: -1.611
local terms energy: -191.706178
where:
bonds (distance) C4'-P energy: -39.076
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -40.331
flat angles P-C4'-P energy: -27.500
tors. eta vs tors. theta energy: -53.747
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: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -573.549023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.549023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.065406 (E_RNA)
where:
Base-Base interactions energy: -408.017
where: short stacking energy: -157.962
Base-Backbone interact. energy: -0.465
local terms energy: -165.584047
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -35.976
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -48.316
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: 9, replica: 2
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -569.962261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.962261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.911111 (E_RNA)
where:
Base-Base interactions energy: -394.138
where: short stacking energy: -157.103
Base-Backbone interact. energy: -0.434
local terms energy: -176.338622
where:
bonds (distance) C4'-P energy: -34.201
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -38.903
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -45.946
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: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -584.227646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.227646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.045652 (E_RNA)
where:
Base-Base interactions energy: -401.091
where: short stacking energy: -161.388
Base-Backbone interact. energy: -0.380
local terms energy: -183.575032
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -38.041
flat angles C4'-P-C4' energy: -41.847
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -48.510
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: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -710.675426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.675426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.064722 (E_RNA)
where:
Base-Base interactions energy: -496.459
where: short stacking energy: -200.253
Base-Backbone interact. energy: 0.582
local terms energy: -215.187552
where:
bonds (distance) C4'-P energy: -36.619
bonds (distance) P-C4' energy: -39.221
flat angles C4'-P-C4' energy: -46.249
flat angles P-C4'-P energy: -34.333
tors. eta vs tors. theta energy: -58.765
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: 9
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -695.054733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.054733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.610152 (E_RNA)
where:
Base-Base interactions energy: -485.210
where: short stacking energy: -196.990
Base-Backbone interact. energy: -0.585
local terms energy: -209.814647
where:
bonds (distance) C4'-P energy: -40.697
bonds (distance) P-C4' energy: -43.309
flat angles C4'-P-C4' energy: -37.581
flat angles P-C4'-P energy: -31.522
tors. eta vs tors. theta energy: -56.706
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: 5
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -662.815325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.369680 (E_RNA)
where:
Base-Base interactions energy: -464.545
where: short stacking energy: -189.108
Base-Backbone interact. energy: -0.224
local terms energy: -198.600142
where:
bonds (distance) C4'-P energy: -35.732
bonds (distance) P-C4' energy: -36.710
flat angles C4'-P-C4' energy: -42.065
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -58.946
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -671.992633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.992633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.487308 (E_RNA)
where:
Base-Base interactions energy: -465.012
where: short stacking energy: -188.226
Base-Backbone interact. energy: -1.503
local terms energy: -205.972697
where:
bonds (distance) C4'-P energy: -42.149
bonds (distance) P-C4' energy: -38.698
flat angles C4'-P-C4' energy: -44.319
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -55.817
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: 10
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -668.567243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.567243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.215487 (E_RNA)
where:
Base-Base interactions energy: -464.940
where: short stacking energy: -180.565
Base-Backbone interact. energy: -0.925
local terms energy: -203.350388
where:
bonds (distance) C4'-P energy: -41.722
bonds (distance) P-C4' energy: -41.919
flat angles C4'-P-C4' energy: -38.874
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -53.549
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: 6, replica: 3
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -649.346643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.346643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.177662 (E_RNA)
where:
Base-Base interactions energy: -463.764
where: short stacking energy: -192.448
Base-Backbone interact. energy: -0.830
local terms energy: -185.583793
where:
bonds (distance) C4'-P energy: -39.355
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -58.615
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: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -632.059181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.059181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.496090 (E_RNA)
where:
Base-Base interactions energy: -450.146
where: short stacking energy: -182.422
Base-Backbone interact. energy: -0.452
local terms energy: -181.898214
where:
bonds (distance) C4'-P energy: -32.788
bonds (distance) P-C4' energy: -35.756
flat angles C4'-P-C4' energy: -37.401
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -52.065
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: 8
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -609.228900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.297287 (E_RNA)
where:
Base-Base interactions energy: -416.946
where: short stacking energy: -176.065
Base-Backbone interact. energy: -0.687
local terms energy: -192.664133
where:
bonds (distance) C4'-P energy: -34.966
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -42.826
flat angles P-C4'-P energy: -26.518
tors. eta vs tors. theta energy: -54.157
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -562.947870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.947870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.619821 (E_RNA)
where:
Base-Base interactions energy: -382.879
where: short stacking energy: -151.718
Base-Backbone interact. energy: -0.505
local terms energy: -180.236350
where:
bonds (distance) C4'-P energy: -30.919
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -42.923
flat angles P-C4'-P energy: -26.966
tors. eta vs tors. theta energy: -53.132
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: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -565.084987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.084987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.555247 (E_RNA)
where:
Base-Base interactions energy: -399.401
where: short stacking energy: -153.381
Base-Backbone interact. energy: -0.347
local terms energy: -165.807839
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -39.965
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -46.864
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: 120
Temperature: 0.900000
Total energy: -708.103130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.103130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.380865 (E_RNA)
where:
Base-Base interactions energy: -491.894
where: short stacking energy: -194.377
Base-Backbone interact. energy: -0.836
local terms energy: -215.650775
where:
bonds (distance) C4'-P energy: -41.168
bonds (distance) P-C4' energy: -40.429
flat angles C4'-P-C4' energy: -45.792
flat angles P-C4'-P energy: -29.903
tors. eta vs tors. theta energy: -58.359
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: 2, replica: 1
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -686.190505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.190505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.560041 (E_RNA)
where:
Base-Base interactions energy: -477.075
where: short stacking energy: -187.059
Base-Backbone interact. energy: -0.731
local terms energy: -208.753779
where:
bonds (distance) C4'-P energy: -42.448
bonds (distance) P-C4' energy: -41.408
flat angles C4'-P-C4' energy: -43.096
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -56.305
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: 7
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -689.402627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.402627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.806237 (E_RNA)
where:
Base-Base interactions energy: -487.449
where: short stacking energy: -193.131
Base-Backbone interact. energy: -0.140
local terms energy: -202.217359
where:
bonds (distance) C4'-P energy: -32.429
bonds (distance) P-C4' energy: -37.391
flat angles C4'-P-C4' energy: -45.206
flat angles P-C4'-P energy: -33.657
tors. eta vs tors. theta energy: -53.534
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: 120
Temperature: 1.050000
Total energy: -647.375615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.375615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.714585 (E_RNA)
where:
Base-Base interactions energy: -450.144
where: short stacking energy: -175.595
Base-Backbone interact. energy: -1.155
local terms energy: -196.415817
where:
bonds (distance) C4'-P energy: -39.719
bonds (distance) P-C4' energy: -35.892
flat angles C4'-P-C4' energy: -44.611
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -49.225
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: 5, replica: 3
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -643.263238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.263238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.376642 (E_RNA)
where:
Base-Base interactions energy: -446.867
where: short stacking energy: -176.306
Base-Backbone interact. energy: -0.606
local terms energy: -195.903200
where:
bonds (distance) C4'-P energy: -35.533
bonds (distance) P-C4' energy: -38.877
flat angles C4'-P-C4' energy: -39.844
flat angles P-C4'-P energy: -29.916
tors. eta vs tors. theta energy: -51.733
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -631.710615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.710615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.660108 (E_RNA)
where:
Base-Base interactions energy: -433.584
where: short stacking energy: -174.868
Base-Backbone interact. energy: 3.990
local terms energy: -204.066436
where:
bonds (distance) C4'-P energy: -39.439
bonds (distance) P-C4' energy: -41.436
flat angles C4'-P-C4' energy: -39.915
flat angles P-C4'-P energy: -29.508
tors. eta vs tors. theta energy: -53.768
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -577.040970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.040970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.586555 (E_RNA)
where:
Base-Base interactions energy: -421.352
where: short stacking energy: -152.991
Base-Backbone interact. energy: 5.105
local terms energy: -161.340159
where:
bonds (distance) C4'-P energy: -34.549
bonds (distance) P-C4' energy: -36.063
flat angles C4'-P-C4' energy: -38.223
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -41.285
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: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -619.081022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.081022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.678449 (E_RNA)
where:
Base-Base interactions energy: -436.378
where: short stacking energy: -177.431
Base-Backbone interact. energy: -2.262
local terms energy: -181.038956
where:
bonds (distance) C4'-P energy: -34.945
bonds (distance) P-C4' energy: -34.139
flat angles C4'-P-C4' energy: -36.671
flat angles P-C4'-P energy: -17.605
tors. eta vs tors. theta energy: -57.678
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: 2
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -569.286796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.286796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.603342 (E_RNA)
where:
Base-Base interactions energy: -393.536
where: short stacking energy: -154.469
Base-Backbone interact. energy: -0.580
local terms energy: -175.487116
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -36.003
flat angles C4'-P-C4' energy: -43.527
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -48.179
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: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -552.088333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.088333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.978556 (E_RNA)
where:
Base-Base interactions energy: -386.329
where: short stacking energy: -155.367
Base-Backbone interact. energy: -0.291
local terms energy: -167.358110
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -35.749
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -691.815737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.815737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.708684 (E_RNA)
where:
Base-Base interactions energy: -480.893
where: short stacking energy: -200.225
Base-Backbone interact. energy: -0.441
local terms energy: -211.374072
where:
bonds (distance) C4'-P energy: -45.102
bonds (distance) P-C4' energy: -37.675
flat angles C4'-P-C4' energy: -45.165
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -56.819
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: 1
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -692.959413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.959413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.438500 (E_RNA)
where:
Base-Base interactions energy: -476.084
where: short stacking energy: -187.398
Base-Backbone interact. energy: -0.722
local terms energy: -216.631972
where:
bonds (distance) C4'-P energy: -41.247
bonds (distance) P-C4' energy: -44.581
flat angles C4'-P-C4' energy: -45.370
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -61.893
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -696.040524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.040524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.318915 (E_RNA)
where:
Base-Base interactions energy: -488.116
where: short stacking energy: -198.377
Base-Backbone interact. energy: -0.579
local terms energy: -207.623183
where:
bonds (distance) C4'-P energy: -38.579
bonds (distance) P-C4' energy: -36.115
flat angles C4'-P-C4' energy: -44.840
flat angles P-C4'-P energy: -32.341
tors. eta vs tors. theta energy: -55.749
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -666.294005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.294005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.895347 (E_RNA)
where:
Base-Base interactions energy: -455.445
where: short stacking energy: -179.811
Base-Backbone interact. energy: -2.891
local terms energy: -208.559845
where:
bonds (distance) C4'-P energy: -38.011
bonds (distance) P-C4' energy: -45.219
flat angles C4'-P-C4' energy: -42.798
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -55.531
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -657.532732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.532732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.993918 (E_RNA)
where:
Base-Base interactions energy: -462.211
where: short stacking energy: -187.951
Base-Backbone interact. energy: 0.692
local terms energy: -196.475291
where:
bonds (distance) C4'-P energy: -43.819
bonds (distance) P-C4' energy: -41.357
flat angles C4'-P-C4' energy: -39.704
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -53.491
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: 10
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -637.123598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.123598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.586288 (E_RNA)
where:
Base-Base interactions energy: -441.249
where: short stacking energy: -192.384
Base-Backbone interact. energy: -0.123
local terms energy: -197.214253
where:
bonds (distance) C4'-P energy: -39.921
bonds (distance) P-C4' energy: -35.068
flat angles C4'-P-C4' energy: -41.470
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -54.594
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -573.488681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.488681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.633912 (E_RNA)
where:
Base-Base interactions energy: -414.917
where: short stacking energy: -167.330
Base-Backbone interact. energy: -0.917
local terms energy: -158.799642
where:
bonds (distance) C4'-P energy: -30.696
bonds (distance) P-C4' energy: -34.352
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -42.551
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: 8, replica: 2
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -582.601686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.601686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.728579 (E_RNA)
where:
Base-Base interactions energy: -396.449
where: short stacking energy: -155.701
Base-Backbone interact. energy: -2.333
local terms energy: -184.945793
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -42.232
flat angles P-C4'-P energy: -33.073
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -586.695897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.695897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.657723 (E_RNA)
where:
Base-Base interactions energy: -418.298
where: short stacking energy: -167.697
Base-Backbone interact. energy: -1.101
local terms energy: -168.259262
where:
bonds (distance) C4'-P energy: -31.228
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -54.518
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: 10, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -569.496659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.496659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.171538 (E_RNA)
where:
Base-Base interactions energy: -421.005
where: short stacking energy: -172.653
Base-Backbone interact. energy: -0.271
local terms energy: -149.895675
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -701.827674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.827674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.260149 (E_RNA)
where:
Base-Base interactions energy: -492.861
where: short stacking energy: -187.837
Base-Backbone interact. energy: -1.524
local terms energy: -207.874630
where:
bonds (distance) C4'-P energy: -39.417
bonds (distance) P-C4' energy: -37.842
flat angles C4'-P-C4' energy: -43.119
flat angles P-C4'-P energy: -28.969
tors. eta vs tors. theta energy: -58.528
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: 122
Temperature: 0.950000
Total energy: -689.743761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.743761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.625932 (E_RNA)
where:
Base-Base interactions energy: -477.362
where: short stacking energy: -203.199
Base-Backbone interact. energy: -0.440
local terms energy: -213.823252
where:
bonds (distance) C4'-P energy: -38.724
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -43.430
flat angles P-C4'-P energy: -36.226
tors. eta vs tors. theta energy: -57.868
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: 3, replica: 3
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -674.630940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.911521 (E_RNA)
where:
Base-Base interactions energy: -466.496
where: short stacking energy: -198.339
Base-Backbone interact. energy: -1.486
local terms energy: -206.929057
where:
bonds (distance) C4'-P energy: -38.247
bonds (distance) P-C4' energy: -38.505
flat angles C4'-P-C4' energy: -41.459
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -60.620
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -660.546989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.951823 (E_RNA)
where:
Base-Base interactions energy: -461.316
where: short stacking energy: -189.936
Base-Backbone interact. energy: -0.515
local terms energy: -199.120749
where:
bonds (distance) C4'-P energy: -40.013
bonds (distance) P-C4' energy: -34.159
flat angles C4'-P-C4' energy: -42.810
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -57.625
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: 5, replica: 10
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -642.426509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.426509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.253020 (E_RNA)
where:
Base-Base interactions energy: -434.882
where: short stacking energy: -179.332
Base-Backbone interact. energy: -0.275
local terms energy: -208.095838
where:
bonds (distance) C4'-P energy: -39.214
bonds (distance) P-C4' energy: -36.229
flat angles C4'-P-C4' energy: -46.962
flat angles P-C4'-P energy: -31.443
tors. eta vs tors. theta energy: -54.248
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -622.311932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.311932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.869931 (E_RNA)
where:
Base-Base interactions energy: -427.703
where: short stacking energy: -192.297
Base-Backbone interact. energy: -0.147
local terms energy: -195.019729
where:
bonds (distance) C4'-P energy: -31.725
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -45.068
flat angles P-C4'-P energy: -28.722
tors. eta vs tors. theta energy: -52.734
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: 122
Temperature: 1.200000
Total energy: -608.384041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.384041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.339367 (E_RNA)
where:
Base-Base interactions energy: -431.886
where: short stacking energy: -179.422
Base-Backbone interact. energy: -0.201
local terms energy: -177.252504
where:
bonds (distance) C4'-P energy: -34.971
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -39.489
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -582.972683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.972683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.940919 (E_RNA)
where:
Base-Base interactions energy: -411.887
where: short stacking energy: -163.295
Base-Backbone interact. energy: -0.313
local terms energy: -171.740321
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -36.174
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -54.191
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -583.144563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.144563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.334658 (E_RNA)
where:
Base-Base interactions energy: -411.639
where: short stacking energy: -165.714
Base-Backbone interact. energy: -0.070
local terms energy: -172.625447
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -38.107
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -585.578155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.578155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.034951 (E_RNA)
where:
Base-Base interactions energy: -421.556
where: short stacking energy: -174.494
Base-Backbone interact. energy: 2.162
local terms energy: -167.640655
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -44.858
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -53.723
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -706.242927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.242927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.594038 (E_RNA)
where:
Base-Base interactions energy: -477.064
where: short stacking energy: -194.428
Base-Backbone interact. energy: -1.019
local terms energy: -228.510184
where:
bonds (distance) C4'-P energy: -42.145
bonds (distance) P-C4' energy: -41.587
flat angles C4'-P-C4' energy: -48.182
flat angles P-C4'-P energy: -32.998
tors. eta vs tors. theta energy: -63.598
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: 2, replica: 9
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -702.140723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.664401 (E_RNA)
where:
Base-Base interactions energy: -488.381
where: short stacking energy: -193.911
Base-Backbone interact. energy: 0.455
local terms energy: -214.738904
where:
bonds (distance) C4'-P energy: -38.855
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -46.198
flat angles P-C4'-P energy: -37.877
tors. eta vs tors. theta energy: -56.610
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -683.352045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.352045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.833799 (E_RNA)
where:
Base-Base interactions energy: -469.396
where: short stacking energy: -184.462
Base-Backbone interact. energy: -1.279
local terms energy: -213.158422
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -39.039
flat angles C4'-P-C4' energy: -46.209
flat angles P-C4'-P energy: -33.068
tors. eta vs tors. theta energy: -61.637
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: 7
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -662.420823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.420823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.729351 (E_RNA)
where:
Base-Base interactions energy: -458.308
where: short stacking energy: -182.764
Base-Backbone interact. energy: -0.629
local terms energy: -203.792371
where:
bonds (distance) C4'-P energy: -42.579
bonds (distance) P-C4' energy: -35.214
flat angles C4'-P-C4' energy: -40.509
flat angles P-C4'-P energy: -30.669
tors. eta vs tors. theta energy: -54.820
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: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -638.385907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.385907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.947855 (E_RNA)
where:
Base-Base interactions energy: -442.077
where: short stacking energy: -175.162
Base-Backbone interact. energy: 0.722
local terms energy: -197.592867
where:
bonds (distance) C4'-P energy: -40.006
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -47.353
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -56.367
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: 123
Temperature: 1.150000
Total energy: -622.962827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.962827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.289417 (E_RNA)
where:
Base-Base interactions energy: -435.063
where: short stacking energy: -186.345
Base-Backbone interact. energy: 0.374
local terms energy: -189.599748
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -32.161
flat angles C4'-P-C4' energy: -43.191
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -57.326
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -615.035875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.113096 (E_RNA)
where:
Base-Base interactions energy: -439.680
where: short stacking energy: -177.292
Base-Backbone interact. energy: 1.244
local terms energy: -177.677375
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -36.749
flat angles C4'-P-C4' energy: -37.129
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -57.681
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -624.462763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.462763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.748534 (E_RNA)
where:
Base-Base interactions energy: -447.598
where: short stacking energy: -170.897
Base-Backbone interact. energy: -0.205
local terms energy: -176.945191
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -41.267
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -54.875
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: 8
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -576.373292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.373292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.914981 (E_RNA)
where:
Base-Base interactions energy: -400.549
where: short stacking energy: -159.070
Base-Backbone interact. energy: 0.530
local terms energy: -176.896089
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -42.054
flat angles P-C4'-P energy: -28.804
tors. eta vs tors. theta energy: -50.000
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: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -572.515752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.515752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.206454 (E_RNA)
where:
Base-Base interactions energy: -409.209
where: short stacking energy: -166.823
Base-Backbone interact. energy: -0.631
local terms energy: -164.366439
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -51.451
Dist. restrs. and SS energy: 1.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -700.872633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.872633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.424436 (E_RNA)
where:
Base-Base interactions energy: -477.923
where: short stacking energy: -192.613
Base-Backbone interact. energy: -1.219
local terms energy: -222.282890
where:
bonds (distance) C4'-P energy: -35.400
bonds (distance) P-C4' energy: -36.545
flat angles C4'-P-C4' energy: -45.607
flat angles P-C4'-P energy: -38.042
tors. eta vs tors. theta energy: -66.689
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: 2, replica: 9
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -674.834155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.834155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.295920 (E_RNA)
where:
Base-Base interactions energy: -471.056
where: short stacking energy: -190.259
Base-Backbone interact. energy: -0.030
local terms energy: -204.209875
where:
bonds (distance) C4'-P energy: -30.405
bonds (distance) P-C4' energy: -41.834
flat angles C4'-P-C4' energy: -46.148
flat angles P-C4'-P energy: -27.253
tors. eta vs tors. theta energy: -58.570
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: 124
Temperature: 1.000000
Total energy: -678.810892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.810892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.190433 (E_RNA)
where:
Base-Base interactions energy: -465.229
where: short stacking energy: -192.353
Base-Backbone interact. energy: -0.622
local terms energy: -213.340071
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -46.071
flat angles C4'-P-C4' energy: -40.621
flat angles P-C4'-P energy: -31.897
tors. eta vs tors. theta energy: -63.156
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: 7
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -658.339426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.702379 (E_RNA)
where:
Base-Base interactions energy: -472.600
where: short stacking energy: -184.314
Base-Backbone interact. energy: -0.398
local terms energy: -185.704316
where:
bonds (distance) C4'-P energy: -32.262
bonds (distance) P-C4' energy: -36.935
flat angles C4'-P-C4' energy: -40.541
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -54.399
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: 124
Temperature: 1.100000
Total energy: -660.830769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.830769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.405247 (E_RNA)
where:
Base-Base interactions energy: -454.864
where: short stacking energy: -183.303
Base-Backbone interact. energy: -2.023
local terms energy: -204.518528
where:
bonds (distance) C4'-P energy: -39.196
bonds (distance) P-C4' energy: -41.024
flat angles C4'-P-C4' energy: -45.719
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -59.317
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: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -613.774775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.553752 (E_RNA)
where:
Base-Base interactions energy: -435.184
where: short stacking energy: -163.593
Base-Backbone interact. energy: -0.338
local terms energy: -179.031276
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -37.522
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -34.140
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -608.818869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.818869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.218456 (E_RNA)
where:
Base-Base interactions energy: -427.852
where: short stacking energy: -179.758
Base-Backbone interact. energy: -0.086
local terms energy: -181.280164
where:
bonds (distance) C4'-P energy: -23.690
bonds (distance) P-C4' energy: -38.274
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -30.373
tors. eta vs tors. theta energy: -57.076
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: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -613.366312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.366312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.636914 (E_RNA)
where:
Base-Base interactions energy: -435.523
where: short stacking energy: -173.606
Base-Backbone interact. energy: -1.072
local terms energy: -178.041624
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -38.013
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -58.875
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: 8
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -588.695281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.709936 (E_RNA)
where:
Base-Base interactions energy: -400.625
where: short stacking energy: -157.933
Base-Backbone interact. energy: 0.993
local terms energy: -190.077905
where:
bonds (distance) C4'-P energy: -35.291
bonds (distance) P-C4' energy: -35.448
flat angles C4'-P-C4' energy: -35.526
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -57.282
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: 10, replica: 4
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -597.662823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.662823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.988407 (E_RNA)
where:
Base-Base interactions energy: -417.585
where: short stacking energy: -164.324
Base-Backbone interact. energy: -0.191
local terms energy: -180.212069
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -35.345
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -27.747
tors. eta vs tors. theta energy: -54.134
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: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -705.821790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.821790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.200610 (E_RNA)
where:
Base-Base interactions energy: -488.362
where: short stacking energy: -193.570
Base-Backbone interact. energy: -0.843
local terms energy: -216.996420
where:
bonds (distance) C4'-P energy: -40.472
bonds (distance) P-C4' energy: -39.189
flat angles C4'-P-C4' energy: -47.400
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -57.624
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -692.255828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.714777 (E_RNA)
where:
Base-Base interactions energy: -483.145
where: short stacking energy: -193.182
Base-Backbone interact. energy: -0.487
local terms energy: -209.082918
where:
bonds (distance) C4'-P energy: -38.913
bonds (distance) P-C4' energy: -45.573
flat angles C4'-P-C4' energy: -42.458
flat angles P-C4'-P energy: -26.173
tors. eta vs tors. theta energy: -55.966
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -681.402457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.402457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.738966 (E_RNA)
where:
Base-Base interactions energy: -478.171
where: short stacking energy: -201.008
Base-Backbone interact. energy: 1.272
local terms energy: -204.840313
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -47.333
flat angles C4'-P-C4' energy: -44.631
flat angles P-C4'-P energy: -31.927
tors. eta vs tors. theta energy: -54.908
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: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -660.013965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.013965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.257298 (E_RNA)
where:
Base-Base interactions energy: -459.121
where: short stacking energy: -179.995
Base-Backbone interact. energy: -0.511
local terms energy: -200.624943
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -39.293
flat angles C4'-P-C4' energy: -45.827
flat angles P-C4'-P energy: -29.802
tors. eta vs tors. theta energy: -55.229
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: 5, replica: 10
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -650.912060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.319582 (E_RNA)
where:
Base-Base interactions energy: -453.488
where: short stacking energy: -197.290
Base-Backbone interact. energy: -0.985
local terms energy: -196.846278
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -38.844
flat angles C4'-P-C4' energy: -40.316
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -58.178
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: 5
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -630.758308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.758308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.264629 (E_RNA)
where:
Base-Base interactions energy: -442.318
where: short stacking energy: -169.929
Base-Backbone interact. energy: -0.826
local terms energy: -188.119863
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -41.104
flat angles C4'-P-C4' energy: -40.952
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -49.823
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: 125
Temperature: 1.200000
Total energy: -626.113464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.113464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.869499 (E_RNA)
where:
Base-Base interactions energy: -443.732
where: short stacking energy: -179.444
Base-Backbone interact. energy: 0.903
local terms energy: -184.040618
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -38.631
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -53.939
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -616.487936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.487936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.316768 (E_RNA)
where:
Base-Base interactions energy: -432.977
where: short stacking energy: -165.899
Base-Backbone interact. energy: -0.781
local terms energy: -183.559083
where:
bonds (distance) C4'-P energy: -41.673
bonds (distance) P-C4' energy: -33.772
flat angles C4'-P-C4' energy: -40.813
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -46.282
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: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -598.002707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.002707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.951292 (E_RNA)
where:
Base-Base interactions energy: -410.449
where: short stacking energy: -167.552
Base-Backbone interact. energy: -0.646
local terms energy: -187.856926
where:
bonds (distance) C4'-P energy: -36.660
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -37.718
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -54.435
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: 4
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -595.513263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.513263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.960310 (E_RNA)
where:
Base-Base interactions energy: -417.965
where: short stacking energy: -166.074
Base-Backbone interact. energy: -0.319
local terms energy: -177.677011
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -30.376
tors. eta vs tors. theta energy: -54.912
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: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -712.347087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.347087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.301368 (E_RNA)
where:
Base-Base interactions energy: -492.344
where: short stacking energy: -183.251
Base-Backbone interact. energy: -1.464
local terms energy: -219.494114
where:
bonds (distance) C4'-P energy: -37.140
bonds (distance) P-C4' energy: -44.846
flat angles C4'-P-C4' energy: -43.117
flat angles P-C4'-P energy: -34.915
tors. eta vs tors. theta energy: -59.476
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: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -687.172081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.930341 (E_RNA)
where:
Base-Base interactions energy: -475.990
where: short stacking energy: -199.085
Base-Backbone interact. energy: -2.118
local terms energy: -209.823236
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -40.392
flat angles C4'-P-C4' energy: -44.098
flat angles P-C4'-P energy: -32.478
tors. eta vs tors. theta energy: -61.259
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -682.721498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.721498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.699254 (E_RNA)
where:
Base-Base interactions energy: -476.160
where: short stacking energy: -184.904
Base-Backbone interact. energy: -1.417
local terms energy: -206.122775
where:
bonds (distance) C4'-P energy: -34.552
bonds (distance) P-C4' energy: -37.958
flat angles C4'-P-C4' energy: -46.195
flat angles P-C4'-P energy: -30.715
tors. eta vs tors. theta energy: -56.703
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: 4, replica: 9
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -658.735402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.735402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.949409 (E_RNA)
where:
Base-Base interactions energy: -461.485
where: short stacking energy: -195.084
Base-Backbone interact. energy: -1.646
local terms energy: -195.818816
where:
bonds (distance) C4'-P energy: -37.818
bonds (distance) P-C4' energy: -32.083
flat angles C4'-P-C4' energy: -40.085
flat angles P-C4'-P energy: -28.838
tors. eta vs tors. theta energy: -56.995
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: 5
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -642.402216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.402216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.245948 (E_RNA)
where:
Base-Base interactions energy: -437.958
where: short stacking energy: -173.906
Base-Backbone interact. energy: -0.942
local terms energy: -204.345887
where:
bonds (distance) C4'-P energy: -35.450
bonds (distance) P-C4' energy: -36.746
flat angles C4'-P-C4' energy: -41.054
flat angles P-C4'-P energy: -31.972
tors. eta vs tors. theta energy: -59.124
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: 10
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -638.073733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.073733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.030026 (E_RNA)
where:
Base-Base interactions energy: -447.657
where: short stacking energy: -186.322
Base-Backbone interact. energy: -0.765
local terms energy: -190.607940
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -37.622
flat angles C4'-P-C4' energy: -42.830
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -54.996
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -603.861129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.861129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.569995 (E_RNA)
where:
Base-Base interactions energy: -423.899
where: short stacking energy: -175.328
Base-Backbone interact. energy: -0.222
local terms energy: -180.449431
where:
bonds (distance) C4'-P energy: -32.754
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -40.820
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -55.708
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: 2
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -603.188181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.188181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.387928 (E_RNA)
where:
Base-Base interactions energy: -441.980
where: short stacking energy: -179.232
Base-Backbone interact. energy: 0.757
local terms energy: -163.165109
where:
bonds (distance) C4'-P energy: -31.178
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -55.241
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: 9, replica: 8
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -579.585183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.585183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.834468 (E_RNA)
where:
Base-Base interactions energy: -393.273
where: short stacking energy: -169.173
Base-Backbone interact. energy: -0.665
local terms energy: -186.896577
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -40.889
flat angles P-C4'-P energy: -28.763
tors. eta vs tors. theta energy: -53.712
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -601.894050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.894050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.740972 (E_RNA)
where:
Base-Base interactions energy: -416.248
where: short stacking energy: -172.912
Base-Backbone interact. energy: -0.971
local terms energy: -185.521373
where:
bonds (distance) C4'-P energy: -44.150
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -35.583
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -49.995
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: 1, replica: 3
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -717.305661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.305661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.432192 (E_RNA)
where:
Base-Base interactions energy: -502.951
where: short stacking energy: -203.707
Base-Backbone interact. energy: -0.670
local terms energy: -213.810870
where:
bonds (distance) C4'-P energy: -42.993
bonds (distance) P-C4' energy: -39.743
flat angles C4'-P-C4' energy: -45.385
flat angles P-C4'-P energy: -29.817
tors. eta vs tors. theta energy: -55.872
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: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -686.726676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.115976 (E_RNA)
where:
Base-Base interactions energy: -469.565
where: short stacking energy: -194.474
Base-Backbone interact. energy: -0.289
local terms energy: -217.261739
where:
bonds (distance) C4'-P energy: -46.687
bonds (distance) P-C4' energy: -37.715
flat angles C4'-P-C4' energy: -45.947
flat angles P-C4'-P energy: -28.814
tors. eta vs tors. theta energy: -58.099
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: 127
Temperature: 1.000000
Total energy: -690.280930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.280930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.973311 (E_RNA)
where:
Base-Base interactions energy: -484.664
where: short stacking energy: -210.235
Base-Backbone interact. energy: -0.084
local terms energy: -206.225351
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -40.585
flat angles C4'-P-C4' energy: -41.128
flat angles P-C4'-P energy: -33.394
tors. eta vs tors. theta energy: -56.149
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -674.102197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.102197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.370882 (E_RNA)
where:
Base-Base interactions energy: -481.737
where: short stacking energy: -198.427
Base-Backbone interact. energy: -0.246
local terms energy: -192.388158
where:
bonds (distance) C4'-P energy: -31.868
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -43.210
flat angles P-C4'-P energy: -27.321
tors. eta vs tors. theta energy: -58.794
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: 5, replica: 5
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -641.841447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.841447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.146397 (E_RNA)
where:
Base-Base interactions energy: -448.399
where: short stacking energy: -177.541
Base-Backbone interact. energy: -0.179
local terms energy: -193.567993
where:
bonds (distance) C4'-P energy: -36.742
bonds (distance) P-C4' energy: -34.735
flat angles C4'-P-C4' energy: -39.708
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -57.438
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: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -631.579654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.066394 (E_RNA)
where:
Base-Base interactions energy: -448.984
where: short stacking energy: -166.090
Base-Backbone interact. energy: -1.077
local terms energy: -182.005401
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -39.974
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -55.077
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: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -613.644132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.644132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.236934 (E_RNA)
where:
Base-Base interactions energy: -437.215
where: short stacking energy: -172.155
Base-Backbone interact. energy: -0.051
local terms energy: -176.970627
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -35.872
flat angles C4'-P-C4' energy: -38.280
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -47.573
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: 2
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -610.617998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.444066 (E_RNA)
where:
Base-Base interactions energy: -434.708
where: short stacking energy: -174.674
Base-Backbone interact. energy: -1.677
local terms energy: -175.059416
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -37.028
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -50.438
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -578.211788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.819646 (E_RNA)
where:
Base-Base interactions energy: -402.991
where: short stacking energy: -164.176
Base-Backbone interact. energy: -0.644
local terms energy: -175.184095
where:
bonds (distance) C4'-P energy: -18.463
bonds (distance) P-C4' energy: -31.423
flat angles C4'-P-C4' energy: -44.505
flat angles P-C4'-P energy: -27.213
tors. eta vs tors. theta energy: -53.580
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -582.474022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.474022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.262830 (E_RNA)
where:
Base-Base interactions energy: -405.353
where: short stacking energy: -156.518
Base-Backbone interact. energy: -0.267
local terms energy: -177.643192
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -40.188
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -54.259
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: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -697.901569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.901569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.265103 (E_RNA)
where:
Base-Base interactions energy: -485.764
where: short stacking energy: -193.879
Base-Backbone interact. energy: -0.456
local terms energy: -212.045185
where:
bonds (distance) C4'-P energy: -43.895
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -48.184
flat angles P-C4'-P energy: -31.187
tors. eta vs tors. theta energy: -57.610
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: 128
Temperature: 0.950000
Total energy: -686.744675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.744675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.130868 (E_RNA)
where:
Base-Base interactions energy: -481.344
where: short stacking energy: -192.944
Base-Backbone interact. energy: 0.167
local terms energy: -205.953602
where:
bonds (distance) C4'-P energy: -35.547
bonds (distance) P-C4' energy: -38.975
flat angles C4'-P-C4' energy: -48.788
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -56.508
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: 3, replica: 9
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -688.916904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.916904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.200600 (E_RNA)
where:
Base-Base interactions energy: -477.899
where: short stacking energy: -195.844
Base-Backbone interact. energy: -0.941
local terms energy: -210.360913
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -37.442
flat angles C4'-P-C4' energy: -41.378
flat angles P-C4'-P energy: -29.733
tors. eta vs tors. theta energy: -60.305
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -649.874747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.874747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.588547 (E_RNA)
where:
Base-Base interactions energy: -449.681
where: short stacking energy: -183.334
Base-Backbone interact. energy: -0.191
local terms energy: -200.716849
where:
bonds (distance) C4'-P energy: -34.524
bonds (distance) P-C4' energy: -42.794
flat angles C4'-P-C4' energy: -44.049
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -56.004
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: 128
Temperature: 1.100000
Total energy: -639.051410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.051410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.643138 (E_RNA)
where:
Base-Base interactions energy: -438.909
where: short stacking energy: -171.496
Base-Backbone interact. energy: -0.505
local terms energy: -200.229435
where:
bonds (distance) C4'-P energy: -38.730
bonds (distance) P-C4' energy: -39.690
flat angles C4'-P-C4' energy: -41.076
flat angles P-C4'-P energy: -32.314
tors. eta vs tors. theta energy: -48.419
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: 10
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -631.463847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.463847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.112324 (E_RNA)
where:
Base-Base interactions energy: -430.943
where: short stacking energy: -178.536
Base-Backbone interact. energy: -0.927
local terms energy: -200.242668
where:
bonds (distance) C4'-P energy: -35.073
bonds (distance) P-C4' energy: -39.627
flat angles C4'-P-C4' energy: -38.589
flat angles P-C4'-P energy: -30.379
tors. eta vs tors. theta energy: -56.574
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -604.455442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.936981 (E_RNA)
where:
Base-Base interactions energy: -420.421
where: short stacking energy: -182.128
Base-Backbone interact. energy: -1.763
local terms energy: -182.752579
where:
bonds (distance) C4'-P energy: -32.099
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -39.513
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -54.781
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -597.456413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.456413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.483730 (E_RNA)
where:
Base-Base interactions energy: -413.616
where: short stacking energy: -178.965
Base-Backbone interact. energy: -1.414
local terms energy: -186.453594
where:
bonds (distance) C4'-P energy: -37.576
bonds (distance) P-C4' energy: -36.279
flat angles C4'-P-C4' energy: -35.886
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -54.190
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -590.531475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.034685 (E_RNA)
where:
Base-Base interactions energy: -416.362
where: short stacking energy: -160.055
Base-Backbone interact. energy: 0.702
local terms energy: -176.374347
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -34.078
flat angles C4'-P-C4' energy: -40.310
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -43.872
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: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -586.916635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.916635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.751425 (E_RNA)
where:
Base-Base interactions energy: -419.121
where: short stacking energy: -165.819
Base-Backbone interact. energy: -0.095
local terms energy: -168.536046
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -34.456
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -26.342
tors. eta vs tors. theta energy: -52.662
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -702.532841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.913608 (E_RNA)
where:
Base-Base interactions energy: -488.231
where: short stacking energy: -200.126
Base-Backbone interact. energy: 1.280
local terms energy: -215.962853
where:
bonds (distance) C4'-P energy: -36.729
bonds (distance) P-C4' energy: -41.097
flat angles C4'-P-C4' energy: -47.249
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -62.864
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: 2, replica: 9
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -701.311740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.564721 (E_RNA)
where:
Base-Base interactions energy: -487.351
where: short stacking energy: -206.050
Base-Backbone interact. energy: -1.759
local terms energy: -212.454658
where:
bonds (distance) C4'-P energy: -45.938
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -44.307
flat angles P-C4'-P energy: -30.451
tors. eta vs tors. theta energy: -56.256
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: 129
Temperature: 1.000000
Total energy: -671.251705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.251705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.711732 (E_RNA)
where:
Base-Base interactions energy: -459.295
where: short stacking energy: -181.109
Base-Backbone interact. energy: -0.156
local terms energy: -212.260698
where:
bonds (distance) C4'-P energy: -42.008
bonds (distance) P-C4' energy: -39.712
flat angles C4'-P-C4' energy: -45.130
flat angles P-C4'-P energy: -27.339
tors. eta vs tors. theta energy: -58.072
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -645.172178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.172178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.992844 (E_RNA)
where:
Base-Base interactions energy: -439.858
where: short stacking energy: -184.347
Base-Backbone interact. energy: -0.342
local terms energy: -205.792566
where:
bonds (distance) C4'-P energy: -44.183
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -47.615
flat angles P-C4'-P energy: -28.368
tors. eta vs tors. theta energy: -56.718
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -642.730745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.295850 (E_RNA)
where:
Base-Base interactions energy: -464.484
where: short stacking energy: -191.605
Base-Backbone interact. energy: 1.236
local terms energy: -180.047449
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -30.300
tors. eta vs tors. theta energy: -51.619
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: 10
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -632.618557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.618557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.277285 (E_RNA)
where:
Base-Base interactions energy: -447.159
where: short stacking energy: -176.553
Base-Backbone interact. energy: -0.737
local terms energy: -185.381626
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -34.668
flat angles C4'-P-C4' energy: -39.158
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -51.973
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: 7, replica: 6
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -618.179090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.179090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.693502 (E_RNA)
where:
Base-Base interactions energy: -423.440
where: short stacking energy: -173.467
Base-Backbone interact. energy: -0.233
local terms energy: -195.020112
where:
bonds (distance) C4'-P energy: -38.470
bonds (distance) P-C4' energy: -36.699
flat angles C4'-P-C4' energy: -39.063
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -57.233
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: 2
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -605.546986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.546986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.821186 (E_RNA)
where:
Base-Base interactions energy: -430.616
where: short stacking energy: -177.279
Base-Backbone interact. energy: -0.606
local terms energy: -176.599106
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -44.500
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -45.565
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: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -571.988080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.988080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.345611 (E_RNA)
where:
Base-Base interactions energy: -403.846
where: short stacking energy: -163.117
Base-Backbone interact. energy: 0.685
local terms energy: -169.184667
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -35.274
flat angles C4'-P-C4' energy: -43.833
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -35.276
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -559.602131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.602131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.099059 (E_RNA)
where:
Base-Base interactions energy: -381.115
where: short stacking energy: -155.378
Base-Backbone interact. energy: -0.147
local terms energy: -178.836558
where:
bonds (distance) C4'-P energy: -36.914
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -36.015
tors. eta vs tors. theta energy: -45.847
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: 9
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -712.949002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.949002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.657823 (E_RNA)
where:
Base-Base interactions energy: -504.378
where: short stacking energy: -205.153
Base-Backbone interact. energy: -0.185
local terms energy: -209.095380
where:
bonds (distance) C4'-P energy: -36.871
bonds (distance) P-C4' energy: -37.349
flat angles C4'-P-C4' energy: -45.511
flat angles P-C4'-P energy: -28.716
tors. eta vs tors. theta energy: -60.648
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: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -670.219142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.219142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.919941 (E_RNA)
where:
Base-Base interactions energy: -462.070
where: short stacking energy: -190.110
Base-Backbone interact. energy: -0.893
local terms energy: -207.956855
where:
bonds (distance) C4'-P energy: -39.734
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -45.153
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -62.466
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: 7
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -670.996155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.996155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.674247 (E_RNA)
where:
Base-Base interactions energy: -461.523
where: short stacking energy: -203.693
Base-Backbone interact. energy: 0.280
local terms energy: -210.430845
where:
bonds (distance) C4'-P energy: -35.273
bonds (distance) P-C4' energy: -38.975
flat angles C4'-P-C4' energy: -44.831
flat angles P-C4'-P energy: -31.305
tors. eta vs tors. theta energy: -60.046
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: 4, replica: 3
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -657.921569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.921569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.316645 (E_RNA)
where:
Base-Base interactions energy: -453.688
where: short stacking energy: -190.857
Base-Backbone interact. energy: 0.919
local terms energy: -205.547520
where:
bonds (distance) C4'-P energy: -41.126
bonds (distance) P-C4' energy: -43.543
flat angles C4'-P-C4' energy: -41.741
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -52.968
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: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -644.785048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.785048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.429891 (E_RNA)
where:
Base-Base interactions energy: -448.128
where: short stacking energy: -189.085
Base-Backbone interact. energy: -1.647
local terms energy: -195.655565
where:
bonds (distance) C4'-P energy: -34.822
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -37.073
flat angles P-C4'-P energy: -36.451
tors. eta vs tors. theta energy: -59.443
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: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -616.319833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.319833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.772101 (E_RNA)
where:
Base-Base interactions energy: -432.556
where: short stacking energy: -185.031
Base-Backbone interact. energy: -0.431
local terms energy: -183.784806
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -35.005
flat angles C4'-P-C4' energy: -36.772
flat angles P-C4'-P energy: -29.424
tors. eta vs tors. theta energy: -56.460
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: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -608.278329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.278329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.170917 (E_RNA)
where:
Base-Base interactions energy: -433.976
where: short stacking energy: -173.475
Base-Backbone interact. energy: -0.513
local terms energy: -176.681610
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -39.695
flat angles P-C4'-P energy: -29.185
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -605.811791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.811791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.551489 (E_RNA)
where:
Base-Base interactions energy: -427.554
where: short stacking energy: -165.144
Base-Backbone interact. energy: -0.674
local terms energy: -178.324027
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -41.874
flat angles C4'-P-C4' energy: -37.170
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -48.371
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: 9, replica: 8
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -559.061959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.061959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.266164 (E_RNA)
where:
Base-Base interactions energy: -384.388
where: short stacking energy: -150.799
Base-Backbone interact. energy: 1.818
local terms energy: -179.696204
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -37.002
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -45.906
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -582.967872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.967872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.426935 (E_RNA)
where:
Base-Base interactions energy: -416.353
where: short stacking energy: -163.523
Base-Backbone interact. energy: -0.829
local terms energy: -166.244967
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -33.723
tors. eta vs tors. theta energy: -46.254
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: 9
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -712.212439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.212439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.446280 (E_RNA)
where:
Base-Base interactions energy: -495.811
where: short stacking energy: -196.326
Base-Backbone interact. energy: -1.011
local terms energy: -215.624296
where:
bonds (distance) C4'-P energy: -35.114
bonds (distance) P-C4' energy: -44.934
flat angles C4'-P-C4' energy: -50.388
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -58.159
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: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -682.984814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.341239 (E_RNA)
where:
Base-Base interactions energy: -472.438
where: short stacking energy: -192.851
Base-Backbone interact. energy: -1.955
local terms energy: -208.947957
where:
bonds (distance) C4'-P energy: -38.165
bonds (distance) P-C4' energy: -39.766
flat angles C4'-P-C4' energy: -44.704
flat angles P-C4'-P energy: -28.828
tors. eta vs tors. theta energy: -57.485
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: 7
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -664.091980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.210295 (E_RNA)
where:
Base-Base interactions energy: -450.537
where: short stacking energy: -176.129
Base-Backbone interact. energy: 0.042
local terms energy: -213.714867
where:
bonds (distance) C4'-P energy: -38.853
bonds (distance) P-C4' energy: -43.049
flat angles C4'-P-C4' energy: -41.081
flat angles P-C4'-P energy: -32.453
tors. eta vs tors. theta energy: -58.279
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: 4, replica: 10
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -662.256457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.256457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.655995 (E_RNA)
where:
Base-Base interactions energy: -457.510
where: short stacking energy: -177.743
Base-Backbone interact. energy: 3.419
local terms energy: -208.565080
where:
bonds (distance) C4'-P energy: -39.829
bonds (distance) P-C4' energy: -41.623
flat angles C4'-P-C4' energy: -43.434
flat angles P-C4'-P energy: -28.991
tors. eta vs tors. theta energy: -54.688
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: 5, replica: 3
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -648.263358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.263358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.002721 (E_RNA)
where:
Base-Base interactions energy: -439.915
where: short stacking energy: -181.007
Base-Backbone interact. energy: -1.197
local terms energy: -207.890364
where:
bonds (distance) C4'-P energy: -37.214
bonds (distance) P-C4' energy: -37.016
flat angles C4'-P-C4' energy: -44.128
flat angles P-C4'-P energy: -28.375
tors. eta vs tors. theta energy: -61.157
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -619.874165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.874165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.240373 (E_RNA)
where:
Base-Base interactions energy: -426.666
where: short stacking energy: -169.999
Base-Backbone interact. energy: -0.564
local terms energy: -193.010090
where:
bonds (distance) C4'-P energy: -32.358
bonds (distance) P-C4' energy: -34.770
flat angles C4'-P-C4' energy: -44.937
flat angles P-C4'-P energy: -32.663
tors. eta vs tors. theta energy: -48.282
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: 2
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -615.044114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.044114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.583508 (E_RNA)
where:
Base-Base interactions energy: -433.485
where: short stacking energy: -182.475
Base-Backbone interact. energy: -0.662
local terms energy: -181.436627
where:
bonds (distance) C4'-P energy: -32.659
bonds (distance) P-C4' energy: -37.597
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -53.365
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: 131
Temperature: 1.250000
Total energy: -603.273904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.464370 (E_RNA)
where:
Base-Base interactions energy: -413.205
where: short stacking energy: -166.255
Base-Backbone interact. energy: 0.095
local terms energy: -191.354691
where:
bonds (distance) C4'-P energy: -32.974
bonds (distance) P-C4' energy: -36.430
flat angles C4'-P-C4' energy: -41.587
flat angles P-C4'-P energy: -32.252
tors. eta vs tors. theta energy: -48.112
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -579.526978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.526978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.175585 (E_RNA)
where:
Base-Base interactions energy: -401.608
where: short stacking energy: -149.958
Base-Backbone interact. energy: -0.353
local terms energy: -178.214528
where:
bonds (distance) C4'-P energy: -36.085
bonds (distance) P-C4' energy: -36.121
flat angles C4'-P-C4' energy: -37.022
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -45.126
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: 10, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -564.292448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.333135 (E_RNA)
where:
Base-Base interactions energy: -399.162
where: short stacking energy: -167.919
Base-Backbone interact. energy: -0.103
local terms energy: -166.068499
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -33.879
flat angles C4'-P-C4' energy: -38.200
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -50.804
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: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -702.746463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.746463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.031017 (E_RNA)
where:
Base-Base interactions energy: -479.709
where: short stacking energy: -190.674
Base-Backbone interact. energy: -2.079
local terms energy: -221.243215
where:
bonds (distance) C4'-P energy: -42.462
bonds (distance) P-C4' energy: -40.234
flat angles C4'-P-C4' energy: -45.901
flat angles P-C4'-P energy: -35.134
tors. eta vs tors. theta energy: -57.512
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -698.642465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.642465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.233166 (E_RNA)
where:
Base-Base interactions energy: -484.551
where: short stacking energy: -201.004
Base-Backbone interact. energy: 3.611
local terms energy: -218.293730
where:
bonds (distance) C4'-P energy: -41.536
bonds (distance) P-C4' energy: -43.305
flat angles C4'-P-C4' energy: -45.097
flat angles P-C4'-P energy: -30.307
tors. eta vs tors. theta energy: -58.048
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: 3, replica: 7
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -673.772990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.772990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.108278 (E_RNA)
where:
Base-Base interactions energy: -484.659
where: short stacking energy: -191.953
Base-Backbone interact. energy: 1.363
local terms energy: -190.811982
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -35.558
flat angles C4'-P-C4' energy: -43.147
flat angles P-C4'-P energy: -30.300
tors. eta vs tors. theta energy: -53.954
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: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -650.695854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.695854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.760915 (E_RNA)
where:
Base-Base interactions energy: -462.604
where: short stacking energy: -187.356
Base-Backbone interact. energy: -0.599
local terms energy: -187.557476
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -39.249
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -53.809
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: 5, replica: 3
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -651.918536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.918536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.679499 (E_RNA)
where:
Base-Base interactions energy: -451.247
where: short stacking energy: -169.638
Base-Backbone interact. energy: 3.053
local terms energy: -204.485933
where:
bonds (distance) C4'-P energy: -37.141
bonds (distance) P-C4' energy: -40.720
flat angles C4'-P-C4' energy: -41.390
flat angles P-C4'-P energy: -31.339
tors. eta vs tors. theta energy: -53.895
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -615.650527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.540490 (E_RNA)
where:
Base-Base interactions energy: -436.470
where: short stacking energy: -183.924
Base-Backbone interact. energy: -0.238
local terms energy: -179.832418
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -39.449
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -624.979586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.979586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.406004 (E_RNA)
where:
Base-Base interactions energy: -436.551
where: short stacking energy: -167.040
Base-Backbone interact. energy: -0.242
local terms energy: -188.613653
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -41.683
flat angles C4'-P-C4' energy: -41.420
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -52.320
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: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -626.311488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.311488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.142470 (E_RNA)
where:
Base-Base interactions energy: -432.225
where: short stacking energy: -179.661
Base-Backbone interact. energy: -0.704
local terms energy: -194.214061
where:
bonds (distance) C4'-P energy: -32.042
bonds (distance) P-C4' energy: -37.712
flat angles C4'-P-C4' energy: -41.293
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -58.799
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: 9, replica: 4
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -590.643579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.643579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.515379 (E_RNA)
where:
Base-Base interactions energy: -406.445
where: short stacking energy: -173.936
Base-Backbone interact. energy: -0.793
local terms energy: -184.277712
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -58.435
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -576.027206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.680579 (E_RNA)
where:
Base-Base interactions energy: -409.151
where: short stacking energy: -160.660
Base-Backbone interact. energy: 0.255
local terms energy: -167.784593
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -23.610
flat angles C4'-P-C4' energy: -37.757
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -55.332
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: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -698.524914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.524914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.293182 (E_RNA)
where:
Base-Base interactions energy: -477.548
where: short stacking energy: -198.645
Base-Backbone interact. energy: 0.931
local terms energy: -222.675857
where:
bonds (distance) C4'-P energy: -41.747
bonds (distance) P-C4' energy: -46.749
flat angles C4'-P-C4' energy: -41.878
flat angles P-C4'-P energy: -33.452
tors. eta vs tors. theta energy: -58.851
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: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -690.245659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.245659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.664410 (E_RNA)
where:
Base-Base interactions energy: -486.472
where: short stacking energy: -196.868
Base-Backbone interact. energy: -0.467
local terms energy: -203.725413
where:
bonds (distance) C4'-P energy: -33.606
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -43.517
flat angles P-C4'-P energy: -34.498
tors. eta vs tors. theta energy: -59.716
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: 133
Temperature: 1.000000
Total energy: -662.856848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.856848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.144003 (E_RNA)
where:
Base-Base interactions energy: -459.580
where: short stacking energy: -188.829
Base-Backbone interact. energy: -0.350
local terms energy: -204.214660
where:
bonds (distance) C4'-P energy: -41.801
bonds (distance) P-C4' energy: -38.891
flat angles C4'-P-C4' energy: -40.340
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -59.433
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -669.621107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.621107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.808849 (E_RNA)
where:
Base-Base interactions energy: -460.620
where: short stacking energy: -187.459
Base-Backbone interact. energy: -0.805
local terms energy: -208.383707
where:
bonds (distance) C4'-P energy: -38.420
bonds (distance) P-C4' energy: -40.034
flat angles C4'-P-C4' energy: -44.926
flat angles P-C4'-P energy: -26.819
tors. eta vs tors. theta energy: -58.184
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: 3
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -642.849929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.849929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.051200 (E_RNA)
where:
Base-Base interactions energy: -446.424
where: short stacking energy: -194.598
Base-Backbone interact. energy: -0.633
local terms energy: -195.994296
where:
bonds (distance) C4'-P energy: -37.617
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -43.005
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -61.186
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: 5
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -608.227160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.227160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.799081 (E_RNA)
where:
Base-Base interactions energy: -429.980
where: short stacking energy: -171.646
Base-Backbone interact. energy: 1.075
local terms energy: -179.893677
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -36.443
flat angles C4'-P-C4' energy: -48.109
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -43.565
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -615.937092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.937092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.699330 (E_RNA)
where:
Base-Base interactions energy: -438.589
where: short stacking energy: -168.556
Base-Backbone interact. energy: -0.239
local terms energy: -177.871850
where:
bonds (distance) C4'-P energy: -34.484
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -52.624
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -605.883857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.883857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.538322 (E_RNA)
where:
Base-Base interactions energy: -434.758
where: short stacking energy: -177.387
Base-Backbone interact. energy: -0.589
local terms energy: -171.191251
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -54.081
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: 9, replica: 4
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -578.134967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.134967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.606207 (E_RNA)
where:
Base-Base interactions energy: -407.932
where: short stacking energy: -152.753
Base-Backbone interact. energy: -0.963
local terms energy: -169.711835
where:
bonds (distance) C4'-P energy: -23.269
bonds (distance) P-C4' energy: -41.777
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -29.029
tors. eta vs tors. theta energy: -45.033
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: 6
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -587.010671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.010671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.324542 (E_RNA)
where:
Base-Base interactions energy: -410.365
where: short stacking energy: -162.451
Base-Backbone interact. energy: -0.107
local terms energy: -176.852460
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -36.088
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -27.763
tors. eta vs tors. theta energy: -50.053
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: 1, replica: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -695.451412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.451412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.481668 (E_RNA)
where:
Base-Base interactions energy: -480.576
where: short stacking energy: -197.445
Base-Backbone interact. energy: -0.978
local terms energy: -213.927339
where:
bonds (distance) C4'-P energy: -33.702
bonds (distance) P-C4' energy: -41.139
flat angles C4'-P-C4' energy: -50.654
flat angles P-C4'-P energy: -29.928
tors. eta vs tors. theta energy: -58.505
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -693.424811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.052477 (E_RNA)
where:
Base-Base interactions energy: -477.339
where: short stacking energy: -196.611
Base-Backbone interact. energy: -0.348
local terms energy: -216.364888
where:
bonds (distance) C4'-P energy: -44.576
bonds (distance) P-C4' energy: -39.758
flat angles C4'-P-C4' energy: -42.085
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -56.917
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: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -660.664715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.664715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.409390 (E_RNA)
where:
Base-Base interactions energy: -458.587
where: short stacking energy: -182.354
Base-Backbone interact. energy: -2.112
local terms energy: -200.710162
where:
bonds (distance) C4'-P energy: -38.672
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -45.953
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -60.808
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -655.614008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.614008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.275655 (E_RNA)
where:
Base-Base interactions energy: -459.093
where: short stacking energy: -193.885
Base-Backbone interact. energy: -0.284
local terms energy: -196.898114
where:
bonds (distance) C4'-P energy: -39.561
bonds (distance) P-C4' energy: -33.248
flat angles C4'-P-C4' energy: -41.619
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -59.141
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: 5
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -636.942270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.197907 (E_RNA)
where:
Base-Base interactions energy: -448.197
where: short stacking energy: -180.622
Base-Backbone interact. energy: 1.030
local terms energy: -190.030604
where:
bonds (distance) C4'-P energy: -35.027
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -36.554
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -54.706
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: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -643.558293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.558293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.057747 (E_RNA)
where:
Base-Base interactions energy: -454.684
where: short stacking energy: -195.643
Base-Backbone interact. energy: -0.654
local terms energy: -188.719905
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -36.771
flat angles C4'-P-C4' energy: -44.169
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -55.445
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: 8
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -632.348291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.348291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.508970 (E_RNA)
where:
Base-Base interactions energy: -432.626
where: short stacking energy: -173.848
Base-Backbone interact. energy: -0.278
local terms energy: -201.605081
where:
bonds (distance) C4'-P energy: -42.542
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -42.672
flat angles P-C4'-P energy: -27.590
tors. eta vs tors. theta energy: -56.271
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -604.128516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.128516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.893180 (E_RNA)
where:
Base-Base interactions energy: -426.601
where: short stacking energy: -164.450
Base-Backbone interact. energy: -0.450
local terms energy: -178.842168
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -40.192
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -50.774
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -611.248127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.248127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.666654 (E_RNA)
where:
Base-Base interactions energy: -430.776
where: short stacking energy: -164.074
Base-Backbone interact. energy: -1.515
local terms energy: -179.375798
where:
bonds (distance) C4'-P energy: -29.027
bonds (distance) P-C4' energy: -38.278
flat angles C4'-P-C4' energy: -43.004
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -45.121
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: 10, replica: 4
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -561.511985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.511985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.602483 (E_RNA)
where:
Base-Base interactions energy: -390.472
where: short stacking energy: -156.512
Base-Backbone interact. energy: -0.343
local terms energy: -171.787653
where:
bonds (distance) C4'-P energy: -33.664
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -35.323
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -48.219
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: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -689.986548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.986548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.322433 (E_RNA)
where:
Base-Base interactions energy: -477.606
where: short stacking energy: -191.386
Base-Backbone interact. energy: 0.397
local terms energy: -213.113657
where:
bonds (distance) C4'-P energy: -44.269
bonds (distance) P-C4' energy: -40.336
flat angles C4'-P-C4' energy: -42.999
flat angles P-C4'-P energy: -31.314
tors. eta vs tors. theta energy: -54.196
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -673.873254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.371786 (E_RNA)
where:
Base-Base interactions energy: -455.556
where: short stacking energy: -189.634
Base-Backbone interact. energy: -1.195
local terms energy: -217.621426
where:
bonds (distance) C4'-P energy: -44.914
bonds (distance) P-C4' energy: -41.707
flat angles C4'-P-C4' energy: -43.402
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -62.108
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -686.211433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.271587 (E_RNA)
where:
Base-Base interactions energy: -489.084
where: short stacking energy: -195.999
Base-Backbone interact. energy: -0.116
local terms energy: -198.071778
where:
bonds (distance) C4'-P energy: -34.063
bonds (distance) P-C4' energy: -33.756
flat angles C4'-P-C4' energy: -44.157
flat angles P-C4'-P energy: -31.441
tors. eta vs tors. theta energy: -54.655
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: 4, replica: 7
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -652.937136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.937136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.329688 (E_RNA)
where:
Base-Base interactions energy: -445.965
where: short stacking energy: -182.119
Base-Backbone interact. energy: -2.194
local terms energy: -205.170335
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -38.741
flat angles C4'-P-C4' energy: -44.616
flat angles P-C4'-P energy: -29.790
tors. eta vs tors. theta energy: -58.774
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: 5
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -646.983525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.983525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.759246 (E_RNA)
where:
Base-Base interactions energy: -440.164
where: short stacking energy: -180.321
Base-Backbone interact. energy: -0.753
local terms energy: -206.842221
where:
bonds (distance) C4'-P energy: -42.177
bonds (distance) P-C4' energy: -35.402
flat angles C4'-P-C4' energy: -43.854
flat angles P-C4'-P energy: -29.442
tors. eta vs tors. theta energy: -55.967
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: 8
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -624.790829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.790829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.058341 (E_RNA)
where:
Base-Base interactions energy: -442.816
where: short stacking energy: -173.079
Base-Backbone interact. energy: -0.453
local terms energy: -181.789560
where:
bonds (distance) C4'-P energy: -35.332
bonds (distance) P-C4' energy: -36.638
flat angles C4'-P-C4' energy: -36.757
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -58.154
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: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -619.391705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.391705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.735546 (E_RNA)
where:
Base-Base interactions energy: -439.640
where: short stacking energy: -168.162
Base-Backbone interact. energy: -0.200
local terms energy: -179.895886
where:
bonds (distance) C4'-P energy: -32.399
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -42.637
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -622.369964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.369964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.113247 (E_RNA)
where:
Base-Base interactions energy: -416.302
where: short stacking energy: -170.044
Base-Backbone interact. energy: -0.504
local terms energy: -206.306833
where:
bonds (distance) C4'-P energy: -33.094
bonds (distance) P-C4' energy: -40.481
flat angles C4'-P-C4' energy: -42.433
flat angles P-C4'-P energy: -29.125
tors. eta vs tors. theta energy: -61.174
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: 2
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -596.925664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.925664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.741410 (E_RNA)
where:
Base-Base interactions energy: -410.017
where: short stacking energy: -170.395
Base-Backbone interact. energy: -0.317
local terms energy: -187.407484
where:
bonds (distance) C4'-P energy: -39.467
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -38.208
flat angles P-C4'-P energy: -29.687
tors. eta vs tors. theta energy: -51.450
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: 10, replica: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -550.929950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.929950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.506005 (E_RNA)
where:
Base-Base interactions energy: -387.098
where: short stacking energy: -146.396
Base-Backbone interact. energy: -0.236
local terms energy: -164.171492
where:
bonds (distance) C4'-P energy: -34.299
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -36.286
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -46.565
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: 1, replica: 10
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -695.511857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.511857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.800622 (E_RNA)
where:
Base-Base interactions energy: -475.060
where: short stacking energy: -193.640
Base-Backbone interact. energy: -1.267
local terms energy: -219.473592
where:
bonds (distance) C4'-P energy: -42.855
bonds (distance) P-C4' energy: -39.224
flat angles C4'-P-C4' energy: -44.882
flat angles P-C4'-P energy: -36.103
tors. eta vs tors. theta energy: -56.410
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: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -690.625946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.625946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.315697 (E_RNA)
where:
Base-Base interactions energy: -483.536
where: short stacking energy: -200.394
Base-Backbone interact. energy: -1.343
local terms energy: -206.436386
where:
bonds (distance) C4'-P energy: -39.932
bonds (distance) P-C4' energy: -33.894
flat angles C4'-P-C4' energy: -36.144
flat angles P-C4'-P energy: -33.456
tors. eta vs tors. theta energy: -63.011
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -701.247012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.247012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.531035 (E_RNA)
where:
Base-Base interactions energy: -486.579
where: short stacking energy: -195.713
Base-Backbone interact. energy: -1.022
local terms energy: -213.930339
where:
bonds (distance) C4'-P energy: -39.541
bonds (distance) P-C4' energy: -41.117
flat angles C4'-P-C4' energy: -39.643
flat angles P-C4'-P energy: -31.705
tors. eta vs tors. theta energy: -61.925
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -656.728765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.728765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.303779 (E_RNA)
where:
Base-Base interactions energy: -467.551
where: short stacking energy: -184.059
Base-Backbone interact. energy: 1.612
local terms energy: -191.364989
where:
bonds (distance) C4'-P energy: -36.186
bonds (distance) P-C4' energy: -33.494
flat angles C4'-P-C4' energy: -38.433
flat angles P-C4'-P energy: -30.177
tors. eta vs tors. theta energy: -53.075
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: 8
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -648.574829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.574829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.181776 (E_RNA)
where:
Base-Base interactions energy: -448.077
where: short stacking energy: -186.212
Base-Backbone interact. energy: -1.079
local terms energy: -200.025565
where:
bonds (distance) C4'-P energy: -37.715
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -48.524
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -59.407
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: 5
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -639.545773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.545773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.982120 (E_RNA)
where:
Base-Base interactions energy: -451.796
where: short stacking energy: -186.050
Base-Backbone interact. energy: -1.239
local terms energy: -186.947241
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -39.876
flat angles P-C4'-P energy: -28.121
tors. eta vs tors. theta energy: -57.829
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: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -600.878159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.878159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.474147 (E_RNA)
where:
Base-Base interactions energy: -427.913
where: short stacking energy: -177.041
Base-Backbone interact. energy: -1.310
local terms energy: -172.251070
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -36.812
flat angles C4'-P-C4' energy: -39.365
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -52.294
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -619.150576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.150576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.491369 (E_RNA)
where:
Base-Base interactions energy: -432.774
where: short stacking energy: -164.790
Base-Backbone interact. energy: -0.053
local terms energy: -186.664935
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -41.986
flat angles C4'-P-C4' energy: -35.924
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -51.314
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: 9, replica: 2
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -563.772053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.772053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.541341 (E_RNA)
where:
Base-Base interactions energy: -401.154
where: short stacking energy: -154.900
Base-Backbone interact. energy: -0.533
local terms energy: -162.854039
where:
bonds (distance) C4'-P energy: -33.800
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -12.939
tors. eta vs tors. theta energy: -50.072
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: 10, replica: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -560.875435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.875435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.845539 (E_RNA)
where:
Base-Base interactions energy: -392.956
where: short stacking energy: -157.862
Base-Backbone interact. energy: 0.812
local terms energy: -169.701501
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -36.629
flat angles C4'-P-C4' energy: -36.025
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -43.538
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -695.765017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.765017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.998013 (E_RNA)
where:
Base-Base interactions energy: -474.066
where: short stacking energy: -211.847
Base-Backbone interact. energy: 0.802
local terms energy: -222.733642
where:
bonds (distance) C4'-P energy: -40.976
bonds (distance) P-C4' energy: -34.705
flat angles C4'-P-C4' energy: -51.347
flat angles P-C4'-P energy: -35.968
tors. eta vs tors. theta energy: -59.737
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -710.899689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.899689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.267502 (E_RNA)
where:
Base-Base interactions energy: -485.734
where: short stacking energy: -186.865
Base-Backbone interact. energy: -0.791
local terms energy: -224.741832
where:
bonds (distance) C4'-P energy: -46.942
bonds (distance) P-C4' energy: -43.957
flat angles C4'-P-C4' energy: -39.153
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -59.419
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: 1
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -675.803928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.803928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.177277 (E_RNA)
where:
Base-Base interactions energy: -474.277
where: short stacking energy: -185.995
Base-Backbone interact. energy: -1.550
local terms energy: -200.350545
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -42.801
flat angles P-C4'-P energy: -30.955
tors. eta vs tors. theta energy: -58.159
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -660.362791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.362791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.157780 (E_RNA)
where:
Base-Base interactions energy: -464.190
where: short stacking energy: -194.996
Base-Backbone interact. energy: 1.129
local terms energy: -198.096993
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -39.409
flat angles C4'-P-C4' energy: -45.331
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -54.650
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -663.016448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.016448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.921543 (E_RNA)
where:
Base-Base interactions energy: -459.267
where: short stacking energy: -187.315
Base-Backbone interact. energy: 1.694
local terms energy: -206.348084
where:
bonds (distance) C4'-P energy: -31.997
bonds (distance) P-C4' energy: -42.906
flat angles C4'-P-C4' energy: -38.490
flat angles P-C4'-P energy: -35.238
tors. eta vs tors. theta energy: -57.717
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: 5
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -600.443046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.443046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.491510 (E_RNA)
where:
Base-Base interactions energy: -421.983
where: short stacking energy: -179.413
Base-Backbone interact. energy: -0.289
local terms energy: -179.219032
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -37.929
flat angles C4'-P-C4' energy: -36.820
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -50.987
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -596.859294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.859294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.481583 (E_RNA)
where:
Base-Base interactions energy: -414.090
where: short stacking energy: -166.366
Base-Backbone interact. energy: -0.326
local terms energy: -183.065430
where:
bonds (distance) C4'-P energy: -34.755
bonds (distance) P-C4' energy: -32.820
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -52.084
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: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -583.502634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.502634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.964049 (E_RNA)
where:
Base-Base interactions energy: -421.068
where: short stacking energy: -165.892
Base-Backbone interact. energy: -0.560
local terms energy: -162.335508
where:
bonds (distance) C4'-P energy: -32.261
bonds (distance) P-C4' energy: -32.977
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -15.646
tors. eta vs tors. theta energy: -48.597
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: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -577.637877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.637877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.241315 (E_RNA)
where:
Base-Base interactions energy: -415.498
where: short stacking energy: -168.807
Base-Backbone interact. energy: 0.150
local terms energy: -162.893734
where:
bonds (distance) C4'-P energy: -37.153
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -37.455
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: -42.666
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: 4
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -559.297894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.297894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.139441 (E_RNA)
where:
Base-Base interactions energy: -401.159
where: short stacking energy: -163.989
Base-Backbone interact. energy: -0.757
local terms energy: -158.223681
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -39.994
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -42.774
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: 1, replica: 9
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -704.699922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.699922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.258493 (E_RNA)
where:
Base-Base interactions energy: -489.456
where: short stacking energy: -187.009
Base-Backbone interact. energy: -1.227
local terms energy: -214.575406
where:
bonds (distance) C4'-P energy: -37.825
bonds (distance) P-C4' energy: -45.397
flat angles C4'-P-C4' energy: -45.787
flat angles P-C4'-P energy: -28.986
tors. eta vs tors. theta energy: -56.581
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: 10
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -684.031655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.290310 (E_RNA)
where:
Base-Base interactions energy: -474.490
where: short stacking energy: -204.023
Base-Backbone interact. energy: -0.348
local terms energy: -209.452657
where:
bonds (distance) C4'-P energy: -38.648
bonds (distance) P-C4' energy: -38.984
flat angles C4'-P-C4' energy: -43.800
flat angles P-C4'-P energy: -29.247
tors. eta vs tors. theta energy: -58.775
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: 3, replica: 8
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -669.108186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.108186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.321032 (E_RNA)
where:
Base-Base interactions energy: -460.965
where: short stacking energy: -183.576
Base-Backbone interact. energy: -0.231
local terms energy: -208.125343
where:
bonds (distance) C4'-P energy: -36.677
bonds (distance) P-C4' energy: -33.459
flat angles C4'-P-C4' energy: -44.230
flat angles P-C4'-P energy: -35.497
tors. eta vs tors. theta energy: -58.263
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -653.824796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.824796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.755360 (E_RNA)
where:
Base-Base interactions energy: -465.629
where: short stacking energy: -182.796
Base-Backbone interact. energy: -0.873
local terms energy: -188.252973
where:
bonds (distance) C4'-P energy: -31.915
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -43.248
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -53.691
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -674.989139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.989139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.635566 (E_RNA)
where:
Base-Base interactions energy: -479.576
where: short stacking energy: -200.455
Base-Backbone interact. energy: -0.294
local terms energy: -195.765277
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -36.696
flat angles C4'-P-C4' energy: -44.862
flat angles P-C4'-P energy: -28.874
tors. eta vs tors. theta energy: -60.611
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -595.125852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.125852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.618555 (E_RNA)
where:
Base-Base interactions energy: -416.124
where: short stacking energy: -165.181
Base-Backbone interact. energy: -0.693
local terms energy: -178.800997
where:
bonds (distance) C4'-P energy: -32.707
bonds (distance) P-C4' energy: -34.129
flat angles C4'-P-C4' energy: -36.454
flat angles P-C4'-P energy: -28.140
tors. eta vs tors. theta energy: -47.370
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: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -638.558701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.240029 (E_RNA)
where:
Base-Base interactions energy: -446.130
where: short stacking energy: -182.635
Base-Backbone interact. energy: 2.885
local terms energy: -195.994096
where:
bonds (distance) C4'-P energy: -38.514
bonds (distance) P-C4' energy: -39.505
flat angles C4'-P-C4' energy: -41.369
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -603.979518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.909023 (E_RNA)
where:
Base-Base interactions energy: -417.066
where: short stacking energy: -176.004
Base-Backbone interact. energy: 0.332
local terms energy: -189.174991
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -48.792
flat angles P-C4'-P energy: -28.617
tors. eta vs tors. theta energy: -49.666
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: 9, replica: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -599.982084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.982084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.872146 (E_RNA)
where:
Base-Base interactions energy: -418.439
where: short stacking energy: -164.556
Base-Backbone interact. energy: -0.541
local terms energy: -181.892165
where:
bonds (distance) C4'-P energy: -38.399
bonds (distance) P-C4' energy: -32.850
flat angles C4'-P-C4' energy: -40.379
flat angles P-C4'-P energy: -27.986
tors. eta vs tors. theta energy: -42.278
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -559.299748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.299748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.982473 (E_RNA)
where:
Base-Base interactions energy: -396.780
where: short stacking energy: -151.666
Base-Backbone interact. energy: -0.157
local terms energy: -163.045865
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -36.476
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -41.447
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -703.244297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.244297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.974620 (E_RNA)
where:
Base-Base interactions energy: -495.390
where: short stacking energy: -205.852
Base-Backbone interact. energy: -0.367
local terms energy: -208.217694
where:
bonds (distance) C4'-P energy: -40.224
bonds (distance) P-C4' energy: -36.306
flat angles C4'-P-C4' energy: -46.280
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -58.497
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: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -685.394792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.394792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.021423 (E_RNA)
where:
Base-Base interactions energy: -478.694
where: short stacking energy: -193.385
Base-Backbone interact. energy: -1.226
local terms energy: -206.101688
where:
bonds (distance) C4'-P energy: -34.557
bonds (distance) P-C4' energy: -40.618
flat angles C4'-P-C4' energy: -46.166
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -58.755
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: 10
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -677.109478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.109478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.648318 (E_RNA)
where:
Base-Base interactions energy: -465.381
where: short stacking energy: -196.503
Base-Backbone interact. energy: -0.404
local terms energy: -211.862507
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -41.877
flat angles C4'-P-C4' energy: -42.754
flat angles P-C4'-P energy: -33.593
tors. eta vs tors. theta energy: -61.744
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -654.016793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.501751 (E_RNA)
where:
Base-Base interactions energy: -458.092
where: short stacking energy: -180.058
Base-Backbone interact. energy: -0.785
local terms energy: -195.624816
where:
bonds (distance) C4'-P energy: -33.393
bonds (distance) P-C4' energy: -39.991
flat angles C4'-P-C4' energy: -42.325
flat angles P-C4'-P energy: -29.797
tors. eta vs tors. theta energy: -50.120
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -648.394212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.394212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.659930 (E_RNA)
where:
Base-Base interactions energy: -454.073
where: short stacking energy: -191.866
Base-Backbone interact. energy: -0.204
local terms energy: -194.382629
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -38.223
flat angles C4'-P-C4' energy: -42.023
flat angles P-C4'-P energy: -28.338
tors. eta vs tors. theta energy: -54.624
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: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -619.762878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.762878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.952524 (E_RNA)
where:
Base-Base interactions energy: -431.177
where: short stacking energy: -164.409
Base-Backbone interact. energy: 0.044
local terms energy: -189.818718
where:
bonds (distance) C4'-P energy: -36.418
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -41.669
flat angles P-C4'-P energy: -26.000
tors. eta vs tors. theta energy: -56.095
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -612.235147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.235147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.328178 (E_RNA)
where:
Base-Base interactions energy: -433.575
where: short stacking energy: -171.030
Base-Backbone interact. energy: -0.136
local terms energy: -178.616990
where:
bonds (distance) C4'-P energy: -35.047
bonds (distance) P-C4' energy: -36.818
flat angles C4'-P-C4' energy: -43.647
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -45.870
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: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -599.142058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.142058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.567579 (E_RNA)
where:
Base-Base interactions energy: -422.220
where: short stacking energy: -171.244
Base-Backbone interact. energy: -1.864
local terms energy: -175.483486
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -41.607
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -50.738
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: 9, replica: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -588.438559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.438559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.345941 (E_RNA)
where:
Base-Base interactions energy: -416.253
where: short stacking energy: -165.865
Base-Backbone interact. energy: 0.081
local terms energy: -173.174210
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -52.113
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: 4
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -543.145732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.145732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.781711 (E_RNA)
where:
Base-Base interactions energy: -375.997
where: short stacking energy: -157.336
Base-Backbone interact. energy: -0.169
local terms energy: -167.615527
where:
bonds (distance) C4'-P energy: -33.475
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -39.432
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -40.741
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -687.068998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.460863 (E_RNA)
where:
Base-Base interactions energy: -479.881
where: short stacking energy: -195.038
Base-Backbone interact. energy: -0.322
local terms energy: -207.257717
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -44.163
flat angles C4'-P-C4' energy: -48.193
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -55.436
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -694.606126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.606126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.781756 (E_RNA)
where:
Base-Base interactions energy: -489.841
where: short stacking energy: -190.967
Base-Backbone interact. energy: 1.050
local terms energy: -205.990913
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -46.237
flat angles C4'-P-C4' energy: -41.268
flat angles P-C4'-P energy: -27.204
tors. eta vs tors. theta energy: -55.930
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: 7
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -695.101969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.101969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.360160 (E_RNA)
where:
Base-Base interactions energy: -495.309
where: short stacking energy: -187.931
Base-Backbone interact. energy: 0.465
local terms energy: -200.515836
where:
bonds (distance) C4'-P energy: -41.303
bonds (distance) P-C4' energy: -33.355
flat angles C4'-P-C4' energy: -43.209
flat angles P-C4'-P energy: -29.017
tors. eta vs tors. theta energy: -53.632
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -659.047411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.316406 (E_RNA)
where:
Base-Base interactions energy: -456.526
where: short stacking energy: -189.419
Base-Backbone interact. energy: -1.067
local terms energy: -201.723416
where:
bonds (distance) C4'-P energy: -42.503
bonds (distance) P-C4' energy: -41.976
flat angles C4'-P-C4' energy: -37.414
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -59.772
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: 5, replica: 1
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -644.501493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.501493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.279028 (E_RNA)
where:
Base-Base interactions energy: -450.936
where: short stacking energy: -180.587
Base-Backbone interact. energy: -0.896
local terms energy: -193.446766
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -45.350
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -53.746
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: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -632.899804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.899804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.417113 (E_RNA)
where:
Base-Base interactions energy: -464.931
where: short stacking energy: -192.638
Base-Backbone interact. energy: -1.676
local terms energy: -166.810252
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -21.269
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -56.532
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: 3
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -610.268429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.763440 (E_RNA)
where:
Base-Base interactions energy: -428.412
where: short stacking energy: -159.868
Base-Backbone interact. energy: -1.647
local terms energy: -180.704486
where:
bonds (distance) C4'-P energy: -32.673
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -38.261
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -54.048
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: 8, replica: 5
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -602.996672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.985699 (E_RNA)
where:
Base-Base interactions energy: -429.516
where: short stacking energy: -165.080
Base-Backbone interact. energy: -0.221
local terms energy: -174.249571
where:
bonds (distance) C4'-P energy: -36.573
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -35.572
flat angles P-C4'-P energy: -27.848
tors. eta vs tors. theta energy: -44.440
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: 9, replica: 6
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -571.830473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.830473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.963541 (E_RNA)
where:
Base-Base interactions energy: -389.734
where: short stacking energy: -154.715
Base-Backbone interact. energy: 0.646
local terms energy: -183.875390
where:
bonds (distance) C4'-P energy: -34.696
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -43.425
flat angles P-C4'-P energy: -28.913
tors. eta vs tors. theta energy: -46.837
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -563.511323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.511323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.846606 (E_RNA)
where:
Base-Base interactions energy: -398.353
where: short stacking energy: -155.870
Base-Backbone interact. energy: -0.245
local terms energy: -165.249140
where:
bonds (distance) C4'-P energy: -32.944
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -43.310
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: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -708.664300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.664300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.951625 (E_RNA)
where:
Base-Base interactions energy: -479.676
where: short stacking energy: -210.146
Base-Backbone interact. energy: -1.365
local terms energy: -227.910783
where:
bonds (distance) C4'-P energy: -41.250
bonds (distance) P-C4' energy: -41.559
flat angles C4'-P-C4' energy: -46.887
flat angles P-C4'-P energy: -33.150
tors. eta vs tors. theta energy: -65.065
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -693.415568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.415568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.678119 (E_RNA)
where:
Base-Base interactions energy: -487.910
where: short stacking energy: -212.416
Base-Backbone interact. energy: -1.277
local terms energy: -204.491025
where:
bonds (distance) C4'-P energy: -37.591
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -44.656
flat angles P-C4'-P energy: -31.910
tors. eta vs tors. theta energy: -56.150
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: 9
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -672.423192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.423192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.210240 (E_RNA)
where:
Base-Base interactions energy: -468.271
where: short stacking energy: -194.351
Base-Backbone interact. energy: -1.522
local terms energy: -203.417243
where:
bonds (distance) C4'-P energy: -42.176
bonds (distance) P-C4' energy: -36.171
flat angles C4'-P-C4' energy: -41.682
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -60.334
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -666.875215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.421231 (E_RNA)
where:
Base-Base interactions energy: -465.770
where: short stacking energy: -188.772
Base-Backbone interact. energy: 0.026
local terms energy: -201.678027
where:
bonds (distance) C4'-P energy: -39.041
bonds (distance) P-C4' energy: -39.162
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -28.262
tors. eta vs tors. theta energy: -60.157
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: 1
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -628.129894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.536100 (E_RNA)
where:
Base-Base interactions energy: -437.520
where: short stacking energy: -174.748
Base-Backbone interact. energy: -0.551
local terms energy: -190.465660
where:
bonds (distance) C4'-P energy: -34.962
bonds (distance) P-C4' energy: -38.615
flat angles C4'-P-C4' energy: -43.065
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -53.151
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: 141
Temperature: 1.150000
Total energy: -622.397162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.397162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.458533 (E_RNA)
where:
Base-Base interactions energy: -420.648
where: short stacking energy: -167.607
Base-Backbone interact. energy: -2.095
local terms energy: -200.715545
where:
bonds (distance) C4'-P energy: -34.950
bonds (distance) P-C4' energy: -45.119
flat angles C4'-P-C4' energy: -37.020
flat angles P-C4'-P energy: -29.688
tors. eta vs tors. theta energy: -53.938
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -628.909189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.909189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.462489 (E_RNA)
where:
Base-Base interactions energy: -428.795
where: short stacking energy: -180.854
Base-Backbone interact. energy: -1.496
local terms energy: -199.171838
where:
bonds (distance) C4'-P energy: -35.416
bonds (distance) P-C4' energy: -33.818
flat angles C4'-P-C4' energy: -46.304
flat angles P-C4'-P energy: -29.513
tors. eta vs tors. theta energy: -54.122
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: 5
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -590.405127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.405127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.406316 (E_RNA)
where:
Base-Base interactions energy: -417.353
where: short stacking energy: -162.174
Base-Backbone interact. energy: -0.153
local terms energy: -173.899817
where:
bonds (distance) C4'-P energy: -35.015
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -27.612
tors. eta vs tors. theta energy: -42.617
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: 6
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -564.636944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.636944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.226185 (E_RNA)
where:
Base-Base interactions energy: -411.048
where: short stacking energy: -166.780
Base-Backbone interact. energy: -0.378
local terms energy: -153.799886
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -38.207
flat angles P-C4'-P energy: -28.300
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -555.673964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.673964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.665531 (E_RNA)
where:
Base-Base interactions energy: -382.608
where: short stacking energy: -159.389
Base-Backbone interact. energy: 1.409
local terms energy: -178.466060
where:
bonds (distance) C4'-P energy: -36.779
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -51.160
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -706.582270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.582270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.102666 (E_RNA)
where:
Base-Base interactions energy: -492.855
where: short stacking energy: -209.463
Base-Backbone interact. energy: -0.513
local terms energy: -213.734814
where:
bonds (distance) C4'-P energy: -44.544
bonds (distance) P-C4' energy: -43.976
flat angles C4'-P-C4' energy: -44.772
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -57.154
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -697.589228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.589228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.880823 (E_RNA)
where:
Base-Base interactions energy: -472.888
where: short stacking energy: -204.754
Base-Backbone interact. energy: -0.856
local terms energy: -224.136477
where:
bonds (distance) C4'-P energy: -37.215
bonds (distance) P-C4' energy: -44.412
flat angles C4'-P-C4' energy: -47.430
flat angles P-C4'-P energy: -29.073
tors. eta vs tors. theta energy: -66.007
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: 3, replica: 9
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -663.209067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.209067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.653776 (E_RNA)
where:
Base-Base interactions energy: -469.577
where: short stacking energy: -176.950
Base-Backbone interact. energy: -0.583
local terms energy: -193.493590
where:
bonds (distance) C4'-P energy: -41.181
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -49.859
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -52.133
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: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -675.571623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.571623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.679871 (E_RNA)
where:
Base-Base interactions energy: -466.253
where: short stacking energy: -192.268
Base-Backbone interact. energy: -0.783
local terms energy: -208.643890
where:
bonds (distance) C4'-P energy: -42.125
bonds (distance) P-C4' energy: -36.831
flat angles C4'-P-C4' energy: -47.796
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -58.427
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: 5, replica: 2
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -649.691113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.691113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.201988 (E_RNA)
where:
Base-Base interactions energy: -459.972
where: short stacking energy: -177.367
Base-Backbone interact. energy: 0.456
local terms energy: -190.686582
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -42.398
flat angles C4'-P-C4' energy: -40.183
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -56.812
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: 1
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -636.168185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.168185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.744357 (E_RNA)
where:
Base-Base interactions energy: -458.771
where: short stacking energy: -172.215
Base-Backbone interact. energy: -1.007
local terms energy: -176.966515
where:
bonds (distance) C4'-P energy: -33.567
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -41.522
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -50.690
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: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -584.601829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.601829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.579740 (E_RNA)
where:
Base-Base interactions energy: -419.373
where: short stacking energy: -161.169
Base-Backbone interact. energy: -0.288
local terms energy: -165.918601
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -41.328
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -43.200
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: 8, replica: 3
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -598.454361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.454361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.804248 (E_RNA)
where:
Base-Base interactions energy: -425.896
where: short stacking energy: -172.478
Base-Backbone interact. energy: 1.622
local terms energy: -175.530976
where:
bonds (distance) C4'-P energy: -33.520
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -36.719
flat angles P-C4'-P energy: -27.456
tors. eta vs tors. theta energy: -51.362
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: 4
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -564.588428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.588428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.005237 (E_RNA)
where:
Base-Base interactions energy: -389.587
where: short stacking energy: -167.451
Base-Backbone interact. energy: -0.117
local terms energy: -176.301184
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -36.777
flat angles C4'-P-C4' energy: -36.380
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -50.712
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -562.906594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.374823 (E_RNA)
where:
Base-Base interactions energy: -396.202
where: short stacking energy: -162.460
Base-Backbone interact. energy: 1.038
local terms energy: -168.210886
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -42.940
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -43.998
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: 1, replica: 7
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -703.035735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.035735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.522420 (E_RNA)
where:
Base-Base interactions energy: -489.600
where: short stacking energy: -191.078
Base-Backbone interact. energy: -0.507
local terms energy: -213.415339
where:
bonds (distance) C4'-P energy: -39.607
bonds (distance) P-C4' energy: -36.638
flat angles C4'-P-C4' energy: -44.132
flat angles P-C4'-P energy: -32.972
tors. eta vs tors. theta energy: -60.066
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -698.743410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.121179 (E_RNA)
where:
Base-Base interactions energy: -482.318
where: short stacking energy: -198.818
Base-Backbone interact. energy: 0.230
local terms energy: -217.033039
where:
bonds (distance) C4'-P energy: -42.672
bonds (distance) P-C4' energy: -40.913
flat angles C4'-P-C4' energy: -40.109
flat angles P-C4'-P energy: -30.167
tors. eta vs tors. theta energy: -63.172
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: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -673.080639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.332264 (E_RNA)
where:
Base-Base interactions energy: -475.190
where: short stacking energy: -187.789
Base-Backbone interact. energy: -1.139
local terms energy: -197.002641
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -40.552
flat angles C4'-P-C4' energy: -46.502
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -54.572
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -654.560424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.560424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.126792 (E_RNA)
where:
Base-Base interactions energy: -458.875
where: short stacking energy: -175.753
Base-Backbone interact. energy: 1.987
local terms energy: -200.239211
where:
bonds (distance) C4'-P energy: -40.528
bonds (distance) P-C4' energy: -38.608
flat angles C4'-P-C4' energy: -45.816
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -51.048
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -674.994471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.994471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.988698 (E_RNA)
where:
Base-Base interactions energy: -470.584
where: short stacking energy: -192.429
Base-Backbone interact. energy: 0.317
local terms energy: -205.721269
where:
bonds (distance) C4'-P energy: -39.202
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -45.711
flat angles P-C4'-P energy: -31.973
tors. eta vs tors. theta energy: -55.440
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -619.278231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.278231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.810783 (E_RNA)
where:
Base-Base interactions energy: -433.963
where: short stacking energy: -168.123
Base-Backbone interact. energy: -1.603
local terms energy: -185.244366
where:
bonds (distance) C4'-P energy: -33.383
bonds (distance) P-C4' energy: -40.263
flat angles C4'-P-C4' energy: -38.689
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -612.201693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.201693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.966824 (E_RNA)
where:
Base-Base interactions energy: -431.361
where: short stacking energy: -182.215
Base-Backbone interact. energy: -0.611
local terms energy: -180.994514
where:
bonds (distance) C4'-P energy: -38.577
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -40.433
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -53.856
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -623.374598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.374598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.820693 (E_RNA)
where:
Base-Base interactions energy: -441.093
where: short stacking energy: -189.007
Base-Backbone interact. energy: -0.356
local terms energy: -182.372180
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -39.578
flat angles P-C4'-P energy: -26.840
tors. eta vs tors. theta energy: -55.981
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: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -583.425970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.425970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.279837 (E_RNA)
where:
Base-Base interactions energy: -393.599
where: short stacking energy: -163.798
Base-Backbone interact. energy: -0.863
local terms energy: -190.818037
where:
bonds (distance) C4'-P energy: -35.220
bonds (distance) P-C4' energy: -37.143
flat angles C4'-P-C4' energy: -41.203
flat angles P-C4'-P energy: -29.448
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 1.854 (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: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -580.833690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.833690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.722097 (E_RNA)
where:
Base-Base interactions energy: -414.086
where: short stacking energy: -172.789
Base-Backbone interact. energy: 4.439
local terms energy: -172.074796
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -37.090
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -54.008
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -713.860370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.860370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.439863 (E_RNA)
where:
Base-Base interactions energy: -480.062
where: short stacking energy: -208.513
Base-Backbone interact. energy: -0.935
local terms energy: -233.442631
where:
bonds (distance) C4'-P energy: -44.427
bonds (distance) P-C4' energy: -45.046
flat angles C4'-P-C4' energy: -45.361
flat angles P-C4'-P energy: -35.298
tors. eta vs tors. theta energy: -63.310
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: 2, replica: 7
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -685.875070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.875070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.214154 (E_RNA)
where:
Base-Base interactions energy: -475.338
where: short stacking energy: -196.306
Base-Backbone interact. energy: -1.691
local terms energy: -209.184972
where:
bonds (distance) C4'-P energy: -38.893
bonds (distance) P-C4' energy: -38.567
flat angles C4'-P-C4' energy: -42.058
flat angles P-C4'-P energy: -28.280
tors. eta vs tors. theta energy: -61.387
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -684.712141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.712141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.339966 (E_RNA)
where:
Base-Base interactions energy: -477.813
where: short stacking energy: -202.603
Base-Backbone interact. energy: -1.429
local terms energy: -206.098661
where:
bonds (distance) C4'-P energy: -35.605
bonds (distance) P-C4' energy: -42.072
flat angles C4'-P-C4' energy: -40.935
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -60.808
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: 9
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -667.259614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.529277 (E_RNA)
where:
Base-Base interactions energy: -454.979
where: short stacking energy: -188.164
Base-Backbone interact. energy: -0.344
local terms energy: -212.206065
where:
bonds (distance) C4'-P energy: -38.589
bonds (distance) P-C4' energy: -40.481
flat angles C4'-P-C4' energy: -43.826
flat angles P-C4'-P energy: -33.365
tors. eta vs tors. theta energy: -55.946
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: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -655.800106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.591925 (E_RNA)
where:
Base-Base interactions energy: -462.572
where: short stacking energy: -203.611
Base-Backbone interact. energy: -1.952
local terms energy: -192.067811
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -33.943
flat angles C4'-P-C4' energy: -40.339
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -56.458
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -635.920106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.920106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.401575 (E_RNA)
where:
Base-Base interactions energy: -446.956
where: short stacking energy: -179.284
Base-Backbone interact. energy: -0.593
local terms energy: -188.852673
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -40.662
flat angles C4'-P-C4' energy: -42.702
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -51.981
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: 4
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -603.211490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.211490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.107233 (E_RNA)
where:
Base-Base interactions energy: -434.042
where: short stacking energy: -185.235
Base-Backbone interact. energy: -0.410
local terms energy: -169.655631
where:
bonds (distance) C4'-P energy: -24.829
bonds (distance) P-C4' energy: -33.300
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -53.934
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: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -588.428855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.428855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.671097 (E_RNA)
where:
Base-Base interactions energy: -415.353
where: short stacking energy: -168.071
Base-Backbone interact. energy: -0.497
local terms energy: -173.821165
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -38.849
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -53.631
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -588.109509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.109509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.085188 (E_RNA)
where:
Base-Base interactions energy: -403.862
where: short stacking energy: -157.106
Base-Backbone interact. energy: -0.826
local terms energy: -184.397930
where:
bonds (distance) C4'-P energy: -36.274
bonds (distance) P-C4' energy: -35.356
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -53.510
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -577.319572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.319572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.166906 (E_RNA)
where:
Base-Base interactions energy: -391.099
where: short stacking energy: -169.757
Base-Backbone interact. energy: -1.066
local terms energy: -186.001594
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -39.877
flat angles P-C4'-P energy: -31.421
tors. eta vs tors. theta energy: -56.658
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: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -712.782594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.782594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.039600 (E_RNA)
where:
Base-Base interactions energy: -490.832
where: short stacking energy: -222.220
Base-Backbone interact. energy: -0.195
local terms energy: -222.012542
where:
bonds (distance) C4'-P energy: -41.937
bonds (distance) P-C4' energy: -35.676
flat angles C4'-P-C4' energy: -49.228
flat angles P-C4'-P energy: -31.967
tors. eta vs tors. theta energy: -63.205
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: 7
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -707.399542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.399542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.724478 (E_RNA)
where:
Base-Base interactions energy: -483.863
where: short stacking energy: -205.253
Base-Backbone interact. energy: -0.570
local terms energy: -223.291685
where:
bonds (distance) C4'-P energy: -46.045
bonds (distance) P-C4' energy: -39.396
flat angles C4'-P-C4' energy: -46.199
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -64.985
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: 2
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -679.923204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.923204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.785512 (E_RNA)
where:
Base-Base interactions energy: -456.545
where: short stacking energy: -195.261
Base-Backbone interact. energy: -0.195
local terms energy: -224.045703
where:
bonds (distance) C4'-P energy: -41.651
bonds (distance) P-C4' energy: -45.682
flat angles C4'-P-C4' energy: -47.861
flat angles P-C4'-P energy: -28.692
tors. eta vs tors. theta energy: -60.160
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -676.752040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.752040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.317190 (E_RNA)
where:
Base-Base interactions energy: -470.115
where: short stacking energy: -188.593
Base-Backbone interact. energy: -0.381
local terms energy: -206.820675
where:
bonds (distance) C4'-P energy: -44.576
bonds (distance) P-C4' energy: -40.134
flat angles C4'-P-C4' energy: -41.140
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -55.936
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: 9
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -651.806995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.806995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.277901 (E_RNA)
where:
Base-Base interactions energy: -454.472
where: short stacking energy: -182.915
Base-Backbone interact. energy: -0.531
local terms energy: -197.275017
where:
bonds (distance) C4'-P energy: -34.467
bonds (distance) P-C4' energy: -35.852
flat angles C4'-P-C4' energy: -40.255
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -59.986
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: 6, replica: 4
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -643.380212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.380212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.448559 (E_RNA)
where:
Base-Base interactions energy: -445.904
where: short stacking energy: -176.762
Base-Backbone interact. energy: 2.090
local terms energy: -200.634246
where:
bonds (distance) C4'-P energy: -40.261
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -42.501
flat angles P-C4'-P energy: -27.191
tors. eta vs tors. theta energy: -57.545
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -630.223240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.642008 (E_RNA)
where:
Base-Base interactions energy: -420.042
where: short stacking energy: -164.924
Base-Backbone interact. energy: 0.473
local terms energy: -211.072793
where:
bonds (distance) C4'-P energy: -38.498
bonds (distance) P-C4' energy: -41.595
flat angles C4'-P-C4' energy: -42.659
flat angles P-C4'-P energy: -30.810
tors. eta vs tors. theta energy: -57.511
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -598.445610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.726093 (E_RNA)
where:
Base-Base interactions energy: -422.863
where: short stacking energy: -170.745
Base-Backbone interact. energy: -0.766
local terms energy: -175.097204
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -36.227
flat angles C4'-P-C4' energy: -40.275
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -53.647
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: 9, replica: 1
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -567.639419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.639419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.418518 (E_RNA)
where:
Base-Base interactions energy: -383.522
where: short stacking energy: -153.042
Base-Backbone interact. energy: -0.572
local terms energy: -186.324312
where:
bonds (distance) C4'-P energy: -40.332
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -39.264
flat angles P-C4'-P energy: -31.145
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -566.099666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.099666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.362050 (E_RNA)
where:
Base-Base interactions energy: -392.267
where: short stacking energy: -161.345
Base-Backbone interact. energy: -0.318
local terms energy: -174.776949
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -36.247
flat angles P-C4'-P energy: -27.239
tors. eta vs tors. theta energy: -46.895
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: 7
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -711.695340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.695340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.652029 (E_RNA)
where:
Base-Base interactions energy: -489.947
where: short stacking energy: -199.551
Base-Backbone interact. energy: -1.180
local terms energy: -221.525657
where:
bonds (distance) C4'-P energy: -43.167
bonds (distance) P-C4' energy: -38.863
flat angles C4'-P-C4' energy: -47.367
flat angles P-C4'-P energy: -30.933
tors. eta vs tors. theta energy: -61.196
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: 8
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -697.872224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.872224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.184694 (E_RNA)
where:
Base-Base interactions energy: -472.523
where: short stacking energy: -196.363
Base-Backbone interact. energy: -0.375
local terms energy: -225.286024
where:
bonds (distance) C4'-P energy: -42.045
bonds (distance) P-C4' energy: -42.911
flat angles C4'-P-C4' energy: -47.419
flat angles P-C4'-P energy: -32.006
tors. eta vs tors. theta energy: -60.905
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: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -688.349016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.349016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.750982 (E_RNA)
where:
Base-Base interactions energy: -476.451
where: short stacking energy: -189.855
Base-Backbone interact. energy: -1.428
local terms energy: -210.872059
where:
bonds (distance) C4'-P energy: -40.990
bonds (distance) P-C4' energy: -39.790
flat angles C4'-P-C4' energy: -49.562
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -55.182
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: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -662.309142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.488318 (E_RNA)
where:
Base-Base interactions energy: -465.832
where: short stacking energy: -195.662
Base-Backbone interact. energy: -0.549
local terms energy: -196.107070
where:
bonds (distance) C4'-P energy: -38.199
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -45.037
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -58.271
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: 4
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -657.779517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.779517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.175273 (E_RNA)
where:
Base-Base interactions energy: -461.277
where: short stacking energy: -172.791
Base-Backbone interact. energy: -0.337
local terms energy: -196.561227
where:
bonds (distance) C4'-P energy: -33.650
bonds (distance) P-C4' energy: -34.883
flat angles C4'-P-C4' energy: -45.981
flat angles P-C4'-P energy: -28.464
tors. eta vs tors. theta energy: -53.582
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -631.534608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.534608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.219248 (E_RNA)
where:
Base-Base interactions energy: -458.031
where: short stacking energy: -174.593
Base-Backbone interact. energy: -0.713
local terms energy: -173.474521
where:
bonds (distance) C4'-P energy: -31.760
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -41.010
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -46.194
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -622.511318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.192801 (E_RNA)
where:
Base-Base interactions energy: -436.426
where: short stacking energy: -174.974
Base-Backbone interact. energy: -0.297
local terms energy: -186.469482
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -44.029
flat angles P-C4'-P energy: -32.646
tors. eta vs tors. theta energy: -54.811
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -597.182569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.182569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.632140 (E_RNA)
where:
Base-Base interactions energy: -418.232
where: short stacking energy: -175.927
Base-Backbone interact. energy: 1.227
local terms energy: -181.626835
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -41.662
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -58.052
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -583.686478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.686478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.420387 (E_RNA)
where:
Base-Base interactions energy: -416.131
where: short stacking energy: -152.379
Base-Backbone interact. energy: -1.246
local terms energy: -167.043330
where:
bonds (distance) C4'-P energy: -38.265
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -36.538
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -49.142
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -574.764222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.764222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.327734 (E_RNA)
where:
Base-Base interactions energy: -394.939
where: short stacking energy: -163.996
Base-Backbone interact. energy: -0.377
local terms energy: -182.011358
where:
bonds (distance) C4'-P energy: -35.071
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -38.703
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -53.034
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -697.979321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.979321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.696663 (E_RNA)
where:
Base-Base interactions energy: -482.319
where: short stacking energy: -199.912
Base-Backbone interact. energy: -0.416
local terms energy: -215.962109
where:
bonds (distance) C4'-P energy: -32.046
bonds (distance) P-C4' energy: -44.463
flat angles C4'-P-C4' energy: -44.282
flat angles P-C4'-P energy: -34.138
tors. eta vs tors. theta energy: -61.034
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: 10
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -682.477582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.477582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.861547 (E_RNA)
where:
Base-Base interactions energy: -472.110
where: short stacking energy: -198.205
Base-Backbone interact. energy: -0.814
local terms energy: -209.937424
where:
bonds (distance) C4'-P energy: -41.606
bonds (distance) P-C4' energy: -34.716
flat angles C4'-P-C4' energy: -47.269
flat angles P-C4'-P energy: -27.567
tors. eta vs tors. theta energy: -58.779
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: 8
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -667.850636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.850636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.033969 (E_RNA)
where:
Base-Base interactions energy: -461.182
where: short stacking energy: -189.139
Base-Backbone interact. energy: -0.111
local terms energy: -206.741286
where:
bonds (distance) C4'-P energy: -40.157
bonds (distance) P-C4' energy: -43.433
flat angles C4'-P-C4' energy: -37.042
flat angles P-C4'-P energy: -28.771
tors. eta vs tors. theta energy: -57.338
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: 4
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -670.565513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.565513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.771259 (E_RNA)
where:
Base-Base interactions energy: -467.225
where: short stacking energy: -192.553
Base-Backbone interact. energy: -1.046
local terms energy: -202.500229
where:
bonds (distance) C4'-P energy: -35.933
bonds (distance) P-C4' energy: -33.391
flat angles C4'-P-C4' energy: -44.777
flat angles P-C4'-P energy: -30.637
tors. eta vs tors. theta energy: -57.762
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: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -646.876929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.876929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.865520 (E_RNA)
where:
Base-Base interactions energy: -444.884
where: short stacking energy: -183.081
Base-Backbone interact. energy: 0.217
local terms energy: -203.198624
where:
bonds (distance) C4'-P energy: -41.488
bonds (distance) P-C4' energy: -38.548
flat angles C4'-P-C4' energy: -44.125
flat angles P-C4'-P energy: -26.560
tors. eta vs tors. theta energy: -52.478
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -639.776758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.776758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.196804 (E_RNA)
where:
Base-Base interactions energy: -436.731
where: short stacking energy: -181.290
Base-Backbone interact. energy: -1.287
local terms energy: -202.179018
where:
bonds (distance) C4'-P energy: -41.032
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -44.900
flat angles P-C4'-P energy: -22.955
tors. eta vs tors. theta energy: -61.620
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: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -623.388261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.388261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.517544 (E_RNA)
where:
Base-Base interactions energy: -447.599
where: short stacking energy: -176.511
Base-Backbone interact. energy: -0.076
local terms energy: -176.843236
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -39.697
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -56.225
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -575.300931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.309277 (E_RNA)
where:
Base-Base interactions energy: -391.861
where: short stacking energy: -158.255
Base-Backbone interact. energy: -0.104
local terms energy: -184.344720
where:
bonds (distance) C4'-P energy: -33.860
bonds (distance) P-C4' energy: -38.477
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -27.914
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -580.852612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.852612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.869435 (E_RNA)
where:
Base-Base interactions energy: -411.035
where: short stacking energy: -170.281
Base-Backbone interact. energy: 1.902
local terms energy: -172.736323
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -41.790
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -52.337
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: 10, replica: 1
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -594.595518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.595518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.069726 (E_RNA)
where:
Base-Base interactions energy: -435.762
where: short stacking energy: -167.651
Base-Backbone interact. energy: -0.198
local terms energy: -159.109701
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -37.050
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -51.464
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: 1, replica: 7
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -710.411252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.411252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.179389 (E_RNA)
where:
Base-Base interactions energy: -483.759
where: short stacking energy: -204.043
Base-Backbone interact. energy: -1.270
local terms energy: -226.149827
where:
bonds (distance) C4'-P energy: -43.044
bonds (distance) P-C4' energy: -46.240
flat angles C4'-P-C4' energy: -42.873
flat angles P-C4'-P energy: -33.378
tors. eta vs tors. theta energy: -60.614
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: 2, replica: 10
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -680.911867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.911867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.282342 (E_RNA)
where:
Base-Base interactions energy: -478.755
where: short stacking energy: -204.415
Base-Backbone interact. energy: -1.178
local terms energy: -201.349582
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -35.820
flat angles C4'-P-C4' energy: -45.102
flat angles P-C4'-P energy: -28.719
tors. eta vs tors. theta energy: -58.398
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: 4
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -683.389692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.389692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.016497 (E_RNA)
where:
Base-Base interactions energy: -473.013
where: short stacking energy: -198.811
Base-Backbone interact. energy: -0.370
local terms energy: -210.633202
where:
bonds (distance) C4'-P energy: -39.656
bonds (distance) P-C4' energy: -35.672
flat angles C4'-P-C4' energy: -40.450
flat angles P-C4'-P energy: -31.489
tors. eta vs tors. theta energy: -63.367
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: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -667.696555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.696555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.272926 (E_RNA)
where:
Base-Base interactions energy: -466.921
where: short stacking energy: -187.394
Base-Backbone interact. energy: -0.509
local terms energy: -200.842976
where:
bonds (distance) C4'-P energy: -34.122
bonds (distance) P-C4' energy: -39.983
flat angles C4'-P-C4' energy: -43.369
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -56.312
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: 5, replica: 9
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -668.191824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.191824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.687244 (E_RNA)
where:
Base-Base interactions energy: -459.267
where: short stacking energy: -183.206
Base-Backbone interact. energy: -1.081
local terms energy: -208.338298
where:
bonds (distance) C4'-P energy: -37.035
bonds (distance) P-C4' energy: -39.303
flat angles C4'-P-C4' energy: -45.850
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -52.465
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: 2
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -656.074585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.074585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.550608 (E_RNA)
where:
Base-Base interactions energy: -455.163
where: short stacking energy: -178.997
Base-Backbone interact. energy: 0.482
local terms energy: -201.869800
where:
bonds (distance) C4'-P energy: -36.154
bonds (distance) P-C4' energy: -38.339
flat angles C4'-P-C4' energy: -46.978
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -54.123
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: 7, replica: 5
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -625.001369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.001369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.339627 (E_RNA)
where:
Base-Base interactions energy: -440.776
where: short stacking energy: -193.727
Base-Backbone interact. energy: -0.710
local terms energy: -184.853683
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -36.741
flat angles C4'-P-C4' energy: -39.644
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -54.056
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -591.298603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.658457 (E_RNA)
where:
Base-Base interactions energy: -420.566
where: short stacking energy: -166.260
Base-Backbone interact. energy: -0.467
local terms energy: -170.625409
where:
bonds (distance) C4'-P energy: -31.748
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -48.468
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: 1
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -597.059982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.059982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.618349 (E_RNA)
where:
Base-Base interactions energy: -407.878
where: short stacking energy: -168.440
Base-Backbone interact. energy: -0.329
local terms energy: -189.410707
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -34.641
flat angles C4'-P-C4' energy: -39.958
flat angles P-C4'-P energy: -26.013
tors. eta vs tors. theta energy: -55.600
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: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -577.416618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.416618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.147181 (E_RNA)
where:
Base-Base interactions energy: -405.856
where: short stacking energy: -167.431
Base-Backbone interact. energy: -0.345
local terms energy: -173.945613
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -32.804
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -25.685
tors. eta vs tors. theta energy: -54.945
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -699.242894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.242894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.656956 (E_RNA)
where:
Base-Base interactions energy: -475.724
where: short stacking energy: -204.424
Base-Backbone interact. energy: -0.402
local terms energy: -223.531300
where:
bonds (distance) C4'-P energy: -44.283
bonds (distance) P-C4' energy: -37.749
flat angles C4'-P-C4' energy: -49.206
flat angles P-C4'-P energy: -30.349
tors. eta vs tors. theta energy: -61.945
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -694.246929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.246929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.136896 (E_RNA)
where:
Base-Base interactions energy: -471.894
where: short stacking energy: -198.993
Base-Backbone interact. energy: -1.626
local terms energy: -221.616653
where:
bonds (distance) C4'-P energy: -41.376
bonds (distance) P-C4' energy: -40.119
flat angles C4'-P-C4' energy: -44.937
flat angles P-C4'-P energy: -31.639
tors. eta vs tors. theta energy: -63.545
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -677.769160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.769160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.359415 (E_RNA)
where:
Base-Base interactions energy: -475.332
where: short stacking energy: -190.918
Base-Backbone interact. energy: -0.538
local terms energy: -202.489120
where:
bonds (distance) C4'-P energy: -36.353
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -46.151
flat angles P-C4'-P energy: -33.300
tors. eta vs tors. theta energy: -55.212
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: 9
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -686.024657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.024657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.171235 (E_RNA)
where:
Base-Base interactions energy: -483.576
where: short stacking energy: -187.730
Base-Backbone interact. energy: -0.710
local terms energy: -201.885887
where:
bonds (distance) C4'-P energy: -38.115
bonds (distance) P-C4' energy: -38.219
flat angles C4'-P-C4' energy: -44.576
flat angles P-C4'-P energy: -26.316
tors. eta vs tors. theta energy: -54.661
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: 5, replica: 8
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -648.126687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.126687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.868311 (E_RNA)
where:
Base-Base interactions energy: -456.793
where: short stacking energy: -193.539
Base-Backbone interact. energy: -0.306
local terms energy: -191.770189
where:
bonds (distance) C4'-P energy: -36.364
bonds (distance) P-C4' energy: -39.757
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -58.561
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: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -634.156151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.156151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.502759 (E_RNA)
where:
Base-Base interactions energy: -438.174
where: short stacking energy: -188.894
Base-Backbone interact. energy: -0.672
local terms energy: -195.656866
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -35.823
flat angles C4'-P-C4' energy: -42.281
flat angles P-C4'-P energy: -29.716
tors. eta vs tors. theta energy: -54.805
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: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -629.401713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.401713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.531827 (E_RNA)
where:
Base-Base interactions energy: -438.922
where: short stacking energy: -172.706
Base-Backbone interact. energy: -0.585
local terms energy: -191.024532
where:
bonds (distance) C4'-P energy: -42.096
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -36.426
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -55.968
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: 1
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -612.509051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.509051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.220872 (E_RNA)
where:
Base-Base interactions energy: -426.677
where: short stacking energy: -176.118
Base-Backbone interact. energy: -1.716
local terms energy: -184.828317
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -33.818
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -60.955
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: 9, replica: 6
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -582.724676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.071829 (E_RNA)
where:
Base-Base interactions energy: -415.175
where: short stacking energy: -174.767
Base-Backbone interact. energy: -0.077
local terms energy: -167.819635
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -47.332
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: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -565.636028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.324430 (E_RNA)
where:
Base-Base interactions energy: -400.134
where: short stacking energy: -156.923
Base-Backbone interact. energy: 1.992
local terms energy: -169.182353
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -32.074
flat angles C4'-P-C4' energy: -40.781
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -48.736
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -698.891189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.337565 (E_RNA)
where:
Base-Base interactions energy: -473.769
where: short stacking energy: -202.831
Base-Backbone interact. energy: -0.669
local terms energy: -224.899398
where:
bonds (distance) C4'-P energy: -45.159
bonds (distance) P-C4' energy: -37.894
flat angles C4'-P-C4' energy: -49.695
flat angles P-C4'-P energy: -30.203
tors. eta vs tors. theta energy: -61.948
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -678.621770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.621770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.646137 (E_RNA)
where:
Base-Base interactions energy: -468.982
where: short stacking energy: -188.311
Base-Backbone interact. energy: -0.774
local terms energy: -209.890294
where:
bonds (distance) C4'-P energy: -36.629
bonds (distance) P-C4' energy: -37.594
flat angles C4'-P-C4' energy: -44.218
flat angles P-C4'-P energy: -32.810
tors. eta vs tors. theta energy: -58.638
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -665.647705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.647705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.223058 (E_RNA)
where:
Base-Base interactions energy: -449.265
where: short stacking energy: -185.513
Base-Backbone interact. energy: -1.891
local terms energy: -215.066591
where:
bonds (distance) C4'-P energy: -43.595
bonds (distance) P-C4' energy: -44.558
flat angles C4'-P-C4' energy: -44.291
flat angles P-C4'-P energy: -29.528
tors. eta vs tors. theta energy: -53.095
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: 10
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -648.376651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.376651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.365003 (E_RNA)
where:
Base-Base interactions energy: -447.837
where: short stacking energy: -191.541
Base-Backbone interact. energy: 0.401
local terms energy: -201.929162
where:
bonds (distance) C4'-P energy: -35.540
bonds (distance) P-C4' energy: -39.905
flat angles C4'-P-C4' energy: -40.262
flat angles P-C4'-P energy: -31.181
tors. eta vs tors. theta energy: -55.041
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -651.421782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.421782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.986064 (E_RNA)
where:
Base-Base interactions energy: -453.627
where: short stacking energy: -185.952
Base-Backbone interact. energy: -0.766
local terms energy: -197.593431
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -40.187
flat angles C4'-P-C4' energy: -37.900
flat angles P-C4'-P energy: -33.079
tors. eta vs tors. theta energy: -59.761
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -637.409000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.409000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.243749 (E_RNA)
where:
Base-Base interactions energy: -437.028
where: short stacking energy: -169.986
Base-Backbone interact. energy: -0.135
local terms energy: -201.080323
where:
bonds (distance) C4'-P energy: -30.009
bonds (distance) P-C4' energy: -44.239
flat angles C4'-P-C4' energy: -41.855
flat angles P-C4'-P energy: -28.554
tors. eta vs tors. theta energy: -56.423
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: 2
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -611.654533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.654533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.824873 (E_RNA)
where:
Base-Base interactions energy: -419.756
where: short stacking energy: -181.250
Base-Backbone interact. energy: 0.453
local terms energy: -193.521324
where:
bonds (distance) C4'-P energy: -36.700
bonds (distance) P-C4' energy: -39.446
flat angles C4'-P-C4' energy: -39.504
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -55.287
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: 8, replica: 1
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -578.885212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.885212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.254541 (E_RNA)
where:
Base-Base interactions energy: -399.809
where: short stacking energy: -162.087
Base-Backbone interact. energy: -0.437
local terms energy: -180.008067
where:
bonds (distance) C4'-P energy: -45.027
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -580.717058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.717058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.361536 (E_RNA)
where:
Base-Base interactions energy: -411.375
where: short stacking energy: -160.231
Base-Backbone interact. energy: 0.561
local terms energy: -170.547362
where:
bonds (distance) C4'-P energy: -37.667
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -43.373
flat angles P-C4'-P energy: -27.753
tors. eta vs tors. theta energy: -36.151
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: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -541.143923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.143923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.564064 (E_RNA)
where:
Base-Base interactions energy: -383.267
where: short stacking energy: -158.666
Base-Backbone interact. energy: -0.498
local terms energy: -157.798283
where:
bonds (distance) C4'-P energy: -36.561
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -49.540
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: 1, replica: 7
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -684.834729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.067010 (E_RNA)
where:
Base-Base interactions energy: -476.438
where: short stacking energy: -187.543
Base-Backbone interact. energy: -0.454
local terms energy: -208.175156
where:
bonds (distance) C4'-P energy: -42.114
bonds (distance) P-C4' energy: -43.245
flat angles C4'-P-C4' energy: -41.450
flat angles P-C4'-P energy: -26.955
tors. eta vs tors. theta energy: -54.411
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: 2, replica: 9
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -666.339256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.339256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.591541 (E_RNA)
where:
Base-Base interactions energy: -462.962
where: short stacking energy: -188.575
Base-Backbone interact. energy: -0.332
local terms energy: -203.297439
where:
bonds (distance) C4'-P energy: -40.011
bonds (distance) P-C4' energy: -36.512
flat angles C4'-P-C4' energy: -42.306
flat angles P-C4'-P energy: -28.439
tors. eta vs tors. theta energy: -56.030
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -669.026368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.026368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.701058 (E_RNA)
where:
Base-Base interactions energy: -464.694
where: short stacking energy: -189.011
Base-Backbone interact. energy: 0.246
local terms energy: -205.252704
where:
bonds (distance) C4'-P energy: -36.549
bonds (distance) P-C4' energy: -36.412
flat angles C4'-P-C4' energy: -45.829
flat angles P-C4'-P energy: -28.858
tors. eta vs tors. theta energy: -57.605
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -653.466483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.579718 (E_RNA)
where:
Base-Base interactions energy: -452.766
where: short stacking energy: -181.027
Base-Backbone interact. energy: -0.787
local terms energy: -201.026708
where:
bonds (distance) C4'-P energy: -36.970
bonds (distance) P-C4' energy: -39.428
flat angles C4'-P-C4' energy: -41.133
flat angles P-C4'-P energy: -28.428
tors. eta vs tors. theta energy: -55.068
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -632.363319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.363319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.121255 (E_RNA)
where:
Base-Base interactions energy: -430.422
where: short stacking energy: -182.110
Base-Backbone interact. energy: -0.331
local terms energy: -202.368097
where:
bonds (distance) C4'-P energy: -36.316
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -41.417
flat angles P-C4'-P energy: -31.937
tors. eta vs tors. theta energy: -59.245
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -632.331703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.331703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.384248 (E_RNA)
where:
Base-Base interactions energy: -437.573
where: short stacking energy: -188.220
Base-Backbone interact. energy: -0.503
local terms energy: -195.308549
where:
bonds (distance) C4'-P energy: -32.064
bonds (distance) P-C4' energy: -39.026
flat angles C4'-P-C4' energy: -44.909
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -59.243
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: 7, replica: 2
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -624.376632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.376632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.089951 (E_RNA)
where:
Base-Base interactions energy: -439.930
where: short stacking energy: -180.145
Base-Backbone interact. energy: -0.411
local terms energy: -184.748474
where:
bonds (distance) C4'-P energy: -31.375
bonds (distance) P-C4' energy: -39.450
flat angles C4'-P-C4' energy: -37.580
flat angles P-C4'-P energy: -26.153
tors. eta vs tors. theta energy: -50.191
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -583.290154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.290154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.227870 (E_RNA)
where:
Base-Base interactions energy: -423.079
where: short stacking energy: -166.045
Base-Backbone interact. energy: -1.347
local terms energy: -159.801776
where:
bonds (distance) C4'-P energy: -31.469
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -42.057
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -602.264790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.264790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.129123 (E_RNA)
where:
Base-Base interactions energy: -430.621
where: short stacking energy: -171.021
Base-Backbone interact. energy: -1.451
local terms energy: -171.058097
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -25.152
flat angles C4'-P-C4' energy: -44.056
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -54.170
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: 10, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -564.137333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.137333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.888878 (E_RNA)
where:
Base-Base interactions energy: -390.226
where: short stacking energy: -157.951
Base-Backbone interact. energy: -0.184
local terms energy: -175.478545
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -35.032
flat angles C4'-P-C4' energy: -41.183
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -701.636936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.636936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.753681 (E_RNA)
where:
Base-Base interactions energy: -494.518
where: short stacking energy: -200.922
Base-Backbone interact. energy: -1.030
local terms energy: -206.205900
where:
bonds (distance) C4'-P energy: -38.693
bonds (distance) P-C4' energy: -34.840
flat angles C4'-P-C4' energy: -44.404
flat angles P-C4'-P energy: -29.296
tors. eta vs tors. theta energy: -58.973
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: 152
Temperature: 0.950000
Total energy: -679.867179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.867179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.247663 (E_RNA)
where:
Base-Base interactions energy: -472.908
where: short stacking energy: -196.010
Base-Backbone interact. energy: -0.809
local terms energy: -206.530476
where:
bonds (distance) C4'-P energy: -33.072
bonds (distance) P-C4' energy: -39.734
flat angles C4'-P-C4' energy: -42.979
flat angles P-C4'-P energy: -30.417
tors. eta vs tors. theta energy: -60.327
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -674.690029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.690029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.582014 (E_RNA)
where:
Base-Base interactions energy: -462.050
where: short stacking energy: -192.751
Base-Backbone interact. energy: -0.558
local terms energy: -212.974561
where:
bonds (distance) C4'-P energy: -40.920
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -48.205
flat angles P-C4'-P energy: -30.095
tors. eta vs tors. theta energy: -59.058
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -661.296763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.917841 (E_RNA)
where:
Base-Base interactions energy: -452.787
where: short stacking energy: -181.969
Base-Backbone interact. energy: 0.716
local terms energy: -209.846090
where:
bonds (distance) C4'-P energy: -39.292
bonds (distance) P-C4' energy: -43.426
flat angles C4'-P-C4' energy: -41.778
flat angles P-C4'-P energy: -28.048
tors. eta vs tors. theta energy: -57.301
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: 5, replica: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -632.120600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.265314 (E_RNA)
where:
Base-Base interactions energy: -434.013
where: short stacking energy: -176.815
Base-Backbone interact. energy: -0.480
local terms energy: -197.772250
where:
bonds (distance) C4'-P energy: -36.513
bonds (distance) P-C4' energy: -37.023
flat angles C4'-P-C4' energy: -40.425
flat angles P-C4'-P energy: -30.858
tors. eta vs tors. theta energy: -52.953
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: 6, replica: 8
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -633.655268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.655268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.915054 (E_RNA)
where:
Base-Base interactions energy: -449.230
where: short stacking energy: -177.499
Base-Backbone interact. energy: -1.275
local terms energy: -183.410332
where:
bonds (distance) C4'-P energy: -40.147
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -28.439
tors. eta vs tors. theta energy: -53.018
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: 6
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -606.074280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.074280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.937656 (E_RNA)
where:
Base-Base interactions energy: -417.701
where: short stacking energy: -167.180
Base-Backbone interact. energy: -0.065
local terms energy: -189.171378
where:
bonds (distance) C4'-P energy: -33.085
bonds (distance) P-C4' energy: -40.061
flat angles C4'-P-C4' energy: -43.470
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -53.067
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: 2
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -611.477809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.477809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.187035 (E_RNA)
where:
Base-Base interactions energy: -417.173
where: short stacking energy: -178.433
Base-Backbone interact. energy: -0.534
local terms energy: -196.480143
where:
bonds (distance) C4'-P energy: -31.745
bonds (distance) P-C4' energy: -40.256
flat angles C4'-P-C4' energy: -40.313
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -59.418
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -576.042962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.042962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.644123 (E_RNA)
where:
Base-Base interactions energy: -401.016
where: short stacking energy: -157.240
Base-Backbone interact. energy: -0.392
local terms energy: -175.236133
where:
bonds (distance) C4'-P energy: -34.710
bonds (distance) P-C4' energy: -33.749
flat angles C4'-P-C4' energy: -32.253
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -574.378375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.475599 (E_RNA)
where:
Base-Base interactions energy: -404.545
where: short stacking energy: -160.491
Base-Backbone interact. energy: -0.518
local terms energy: -171.412243
where:
bonds (distance) C4'-P energy: -34.042
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -24.911
tors. eta vs tors. theta energy: -52.546
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: 1, replica: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -688.899569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.899569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.256249 (E_RNA)
where:
Base-Base interactions energy: -483.720
where: short stacking energy: -205.561
Base-Backbone interact. energy: 0.825
local terms energy: -206.360978
where:
bonds (distance) C4'-P energy: -35.519
bonds (distance) P-C4' energy: -35.173
flat angles C4'-P-C4' energy: -42.061
flat angles P-C4'-P energy: -35.525
tors. eta vs tors. theta energy: -58.082
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: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -682.481137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.481137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.141482 (E_RNA)
where:
Base-Base interactions energy: -462.618
where: short stacking energy: -190.054
Base-Backbone interact. energy: -0.437
local terms energy: -220.086899
where:
bonds (distance) C4'-P energy: -41.205
bonds (distance) P-C4' energy: -44.266
flat angles C4'-P-C4' energy: -37.921
flat angles P-C4'-P energy: -37.037
tors. eta vs tors. theta energy: -59.657
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -687.382085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.382085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.986146 (E_RNA)
where:
Base-Base interactions energy: -476.476
where: short stacking energy: -200.553
Base-Backbone interact. energy: 0.269
local terms energy: -211.779463
where:
bonds (distance) C4'-P energy: -43.210
bonds (distance) P-C4' energy: -40.786
flat angles C4'-P-C4' energy: -43.907
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -60.312
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: 4, replica: 10
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -660.120600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.528996 (E_RNA)
where:
Base-Base interactions energy: -455.027
where: short stacking energy: -179.372
Base-Backbone interact. energy: -0.376
local terms energy: -205.126129
where:
bonds (distance) C4'-P energy: -39.898
bonds (distance) P-C4' energy: -39.364
flat angles C4'-P-C4' energy: -43.930
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -54.124
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: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -628.608246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.608246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.203185 (E_RNA)
where:
Base-Base interactions energy: -448.399
where: short stacking energy: -179.269
Base-Backbone interact. energy: -0.851
local terms energy: -179.953751
where:
bonds (distance) C4'-P energy: -35.728
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -40.694
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -51.977
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: 153
Temperature: 1.150000
Total energy: -631.221394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.221394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.554906 (E_RNA)
where:
Base-Base interactions energy: -440.785
where: short stacking energy: -180.750
Base-Backbone interact. energy: 0.727
local terms energy: -191.496522
where:
bonds (distance) C4'-P energy: -41.701
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -60.264
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -613.959469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.959469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.437829 (E_RNA)
where:
Base-Base interactions energy: -428.557
where: short stacking energy: -172.701
Base-Backbone interact. energy: -1.198
local terms energy: -184.682959
where:
bonds (distance) C4'-P energy: -25.488
bonds (distance) P-C4' energy: -41.147
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -29.551
tors. eta vs tors. theta energy: -55.783
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -596.681451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.681451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.506692 (E_RNA)
where:
Base-Base interactions energy: -426.269
where: short stacking energy: -173.942
Base-Backbone interact. energy: -0.346
local terms energy: -170.892434
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -36.216
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -49.223
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: 2
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -599.123586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.123586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.505433 (E_RNA)
where:
Base-Base interactions energy: -423.228
where: short stacking energy: -153.929
Base-Backbone interact. energy: -1.689
local terms energy: -174.588591
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -42.545
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -52.292
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: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -574.107603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.135261 (E_RNA)
where:
Base-Base interactions energy: -397.394
where: short stacking energy: -164.679
Base-Backbone interact. energy: -0.831
local terms energy: -176.909600
where:
bonds (distance) C4'-P energy: -33.944
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -40.397
flat angles P-C4'-P energy: -28.841
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -701.798913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.798913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.227243 (E_RNA)
where:
Base-Base interactions energy: -474.945
where: short stacking energy: -196.370
Base-Backbone interact. energy: -0.963
local terms energy: -226.318400
where:
bonds (distance) C4'-P energy: -46.412
bonds (distance) P-C4' energy: -41.469
flat angles C4'-P-C4' energy: -46.875
flat angles P-C4'-P energy: -30.357
tors. eta vs tors. theta energy: -61.206
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: 7
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -683.886358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.886358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.197876 (E_RNA)
where:
Base-Base interactions energy: -469.382
where: short stacking energy: -188.354
Base-Backbone interact. energy: -0.033
local terms energy: -214.783006
where:
bonds (distance) C4'-P energy: -36.757
bonds (distance) P-C4' energy: -36.335
flat angles C4'-P-C4' energy: -46.397
flat angles P-C4'-P energy: -32.433
tors. eta vs tors. theta energy: -62.861
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: 4
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -685.199593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.552100 (E_RNA)
where:
Base-Base interactions energy: -471.797
where: short stacking energy: -180.882
Base-Backbone interact. energy: -1.487
local terms energy: -212.267475
where:
bonds (distance) C4'-P energy: -36.592
bonds (distance) P-C4' energy: -39.585
flat angles C4'-P-C4' energy: -45.584
flat angles P-C4'-P energy: -32.007
tors. eta vs tors. theta energy: -58.499
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -666.290854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.290854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.571449 (E_RNA)
where:
Base-Base interactions energy: -473.615
where: short stacking energy: -191.729
Base-Backbone interact. energy: -1.784
local terms energy: -191.172513
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -39.394
flat angles P-C4'-P energy: -32.333
tors. eta vs tors. theta energy: -60.181
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: 8
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -651.544177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.846698 (E_RNA)
where:
Base-Base interactions energy: -444.618
where: short stacking energy: -175.437
Base-Backbone interact. energy: -0.885
local terms energy: -206.343079
where:
bonds (distance) C4'-P energy: -38.311
bonds (distance) P-C4' energy: -40.398
flat angles C4'-P-C4' energy: -42.718
flat angles P-C4'-P energy: -28.586
tors. eta vs tors. theta energy: -56.330
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: 5
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -626.424741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.424741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.374052 (E_RNA)
where:
Base-Base interactions energy: -436.078
where: short stacking energy: -172.731
Base-Backbone interact. energy: 0.228
local terms energy: -192.524476
where:
bonds (distance) C4'-P energy: -38.489
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -41.086
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -53.769
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -613.091478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.091478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.122177 (E_RNA)
where:
Base-Base interactions energy: -420.217
where: short stacking energy: -179.775
Base-Backbone interact. energy: 0.230
local terms energy: -194.135188
where:
bonds (distance) C4'-P energy: -34.300
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -36.516
flat angles P-C4'-P energy: -33.826
tors. eta vs tors. theta energy: -55.298
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -602.422583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.422583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.487986 (E_RNA)
where:
Base-Base interactions energy: -423.995
where: short stacking energy: -171.923
Base-Backbone interact. energy: -0.289
local terms energy: -179.203618
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -38.045
flat angles C4'-P-C4' energy: -35.991
flat angles P-C4'-P energy: -29.698
tors. eta vs tors. theta energy: -51.674
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -571.243013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.243013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.621122 (E_RNA)
where:
Base-Base interactions energy: -404.682
where: short stacking energy: -158.985
Base-Backbone interact. energy: -1.062
local terms energy: -165.876798
where:
bonds (distance) C4'-P energy: -30.702
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -38.112
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -49.472
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: 10, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -588.249266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.873407 (E_RNA)
where:
Base-Base interactions energy: -392.303
where: short stacking energy: -166.723
Base-Backbone interact. energy: -1.589
local terms energy: -195.981250
where:
bonds (distance) C4'-P energy: -40.391
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -42.972
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -53.010
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -699.594601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.594601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.873504 (E_RNA)
where:
Base-Base interactions energy: -479.453
where: short stacking energy: -207.982
Base-Backbone interact. energy: -0.419
local terms energy: -220.001322
where:
bonds (distance) C4'-P energy: -43.511
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -46.495
flat angles P-C4'-P energy: -29.703
tors. eta vs tors. theta energy: -64.897
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: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -706.386956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.138998 (E_RNA)
where:
Base-Base interactions energy: -489.556
where: short stacking energy: -188.687
Base-Backbone interact. energy: -1.401
local terms energy: -216.182560
where:
bonds (distance) C4'-P energy: -38.986
bonds (distance) P-C4' energy: -44.668
flat angles C4'-P-C4' energy: -45.458
flat angles P-C4'-P energy: -29.095
tors. eta vs tors. theta energy: -57.975
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -662.482101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.482101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.243069 (E_RNA)
where:
Base-Base interactions energy: -456.134
where: short stacking energy: -182.613
Base-Backbone interact. energy: -1.070
local terms energy: -206.039670
where:
bonds (distance) C4'-P energy: -38.455
bonds (distance) P-C4' energy: -43.917
flat angles C4'-P-C4' energy: -43.835
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -52.827
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -655.099725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.099725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.551591 (E_RNA)
where:
Base-Base interactions energy: -451.734
where: short stacking energy: -179.915
Base-Backbone interact. energy: -0.968
local terms energy: -202.849519
where:
bonds (distance) C4'-P energy: -36.003
bonds (distance) P-C4' energy: -41.710
flat angles C4'-P-C4' energy: -41.847
flat angles P-C4'-P energy: -29.541
tors. eta vs tors. theta energy: -53.750
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -643.099846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.099846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.660614 (E_RNA)
where:
Base-Base interactions energy: -456.606
where: short stacking energy: -181.661
Base-Backbone interact. energy: 0.802
local terms energy: -187.857090
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -33.626
tors. eta vs tors. theta energy: -52.064
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -645.766922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.766922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.287217 (E_RNA)
where:
Base-Base interactions energy: -450.424
where: short stacking energy: -173.883
Base-Backbone interact. energy: 0.911
local terms energy: -196.773600
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -41.268
flat angles C4'-P-C4' energy: -43.125
flat angles P-C4'-P energy: -31.670
tors. eta vs tors. theta energy: -50.115
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: 5
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -622.137637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.137637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.152047 (E_RNA)
where:
Base-Base interactions energy: -441.443
where: short stacking energy: -178.187
Base-Backbone interact. energy: 5.626
local terms energy: -188.334919
where:
bonds (distance) C4'-P energy: -36.342
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -43.923
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -594.188989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.188989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.392744 (E_RNA)
where:
Base-Base interactions energy: -411.164
where: short stacking energy: -168.649
Base-Backbone interact. energy: -1.849
local terms energy: -181.379475
where:
bonds (distance) C4'-P energy: -37.228
bonds (distance) P-C4' energy: -39.149
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -53.374
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: 6
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -577.147848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.147848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.733092 (E_RNA)
where:
Base-Base interactions energy: -409.351
where: short stacking energy: -164.475
Base-Backbone interact. energy: 1.487
local terms energy: -170.868733
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -34.758
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -574.712295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.712295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.882150 (E_RNA)
where:
Base-Base interactions energy: -410.305
where: short stacking energy: -165.273
Base-Backbone interact. energy: -0.953
local terms energy: -164.624678
where:
bonds (distance) C4'-P energy: -38.240
bonds (distance) P-C4' energy: -36.262
flat angles C4'-P-C4' energy: -26.953
flat angles P-C4'-P energy: -17.892
tors. eta vs tors. theta energy: -45.278
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -704.295189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.295189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.375140 (E_RNA)
where:
Base-Base interactions energy: -487.279
where: short stacking energy: -205.733
Base-Backbone interact. energy: -0.668
local terms energy: -216.428694
where:
bonds (distance) C4'-P energy: -35.823
bonds (distance) P-C4' energy: -39.699
flat angles C4'-P-C4' energy: -44.396
flat angles P-C4'-P energy: -33.621
tors. eta vs tors. theta energy: -62.890
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -692.645455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.645455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.222243 (E_RNA)
where:
Base-Base interactions energy: -469.742
where: short stacking energy: -198.893
Base-Backbone interact. energy: -0.781
local terms energy: -222.698856
where:
bonds (distance) C4'-P energy: -39.541
bonds (distance) P-C4' energy: -46.667
flat angles C4'-P-C4' energy: -42.697
flat angles P-C4'-P energy: -32.404
tors. eta vs tors. theta energy: -61.389
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: 8
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -669.782232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.782232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.059366 (E_RNA)
where:
Base-Base interactions energy: -468.847
where: short stacking energy: -189.368
Base-Backbone interact. energy: -0.632
local terms energy: -200.580825
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -38.950
flat angles C4'-P-C4' energy: -44.722
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -60.679
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: 4, replica: 7
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -660.143974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.143974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.462725 (E_RNA)
where:
Base-Base interactions energy: -457.777
where: short stacking energy: -192.355
Base-Backbone interact. energy: -0.473
local terms energy: -202.213152
where:
bonds (distance) C4'-P energy: -36.874
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -46.800
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -58.246
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: 5, replica: 1
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -662.364527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.364527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.777401 (E_RNA)
where:
Base-Base interactions energy: -448.270
where: short stacking energy: -176.773
Base-Backbone interact. energy: -0.709
local terms energy: -213.798149
where:
bonds (distance) C4'-P energy: -40.058
bonds (distance) P-C4' energy: -40.941
flat angles C4'-P-C4' energy: -41.864
flat angles P-C4'-P energy: -35.872
tors. eta vs tors. theta energy: -55.064
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: 10
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -632.317852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.317852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.237390 (E_RNA)
where:
Base-Base interactions energy: -442.701
where: short stacking energy: -195.133
Base-Backbone interact. energy: -0.552
local terms energy: -190.983757
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -35.885
flat angles C4'-P-C4' energy: -36.686
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -60.365
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -624.343126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.343126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.130151 (E_RNA)
where:
Base-Base interactions energy: -425.667
where: short stacking energy: -180.520
Base-Backbone interact. energy: -1.413
local terms energy: -198.049884
where:
bonds (distance) C4'-P energy: -36.498
bonds (distance) P-C4' energy: -38.881
flat angles C4'-P-C4' energy: -39.068
flat angles P-C4'-P energy: -27.178
tors. eta vs tors. theta energy: -56.425
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: 2
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -588.854953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.854953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.558778 (E_RNA)
where:
Base-Base interactions energy: -423.982
where: short stacking energy: -167.615
Base-Backbone interact. energy: -0.265
local terms energy: -165.311713
where:
bonds (distance) C4'-P energy: -34.379
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -49.179
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: 3
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -580.874096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.713515 (E_RNA)
where:
Base-Base interactions energy: -401.787
where: short stacking energy: -166.326
Base-Backbone interact. energy: -1.012
local terms energy: -178.914247
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -39.040
flat angles C4'-P-C4' energy: -38.857
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -49.383
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: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -547.820055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.820055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.637124 (E_RNA)
where:
Base-Base interactions energy: -384.586
where: short stacking energy: -151.501
Base-Backbone interact. energy: -0.472
local terms energy: -163.579057
where:
bonds (distance) C4'-P energy: -37.791
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -39.021
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -695.043105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.577109 (E_RNA)
where:
Base-Base interactions energy: -494.005
where: short stacking energy: -207.575
Base-Backbone interact. energy: -1.542
local terms energy: -200.029145
where:
bonds (distance) C4'-P energy: -41.981
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -60.112
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -695.051349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.051349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.173003 (E_RNA)
where:
Base-Base interactions energy: -485.448
where: short stacking energy: -197.344
Base-Backbone interact. energy: -0.444
local terms energy: -209.280721
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -39.006
flat angles C4'-P-C4' energy: -45.301
flat angles P-C4'-P energy: -30.022
tors. eta vs tors. theta energy: -62.584
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: 8
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -678.426347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.426347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.852332 (E_RNA)
where:
Base-Base interactions energy: -470.409
where: short stacking energy: -184.275
Base-Backbone interact. energy: 0.463
local terms energy: -208.905871
where:
bonds (distance) C4'-P energy: -40.131
bonds (distance) P-C4' energy: -41.940
flat angles C4'-P-C4' energy: -44.080
flat angles P-C4'-P energy: -30.683
tors. eta vs tors. theta energy: -52.071
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -661.751945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.751945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.554553 (E_RNA)
where:
Base-Base interactions energy: -462.313
where: short stacking energy: -188.193
Base-Backbone interact. energy: -1.903
local terms energy: -198.338679
where:
bonds (distance) C4'-P energy: -39.632
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -41.279
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -58.350
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -645.981743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.496236 (E_RNA)
where:
Base-Base interactions energy: -452.438
where: short stacking energy: -182.856
Base-Backbone interact. energy: -0.770
local terms energy: -193.288034
where:
bonds (distance) C4'-P energy: -38.682
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -43.649
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -51.532
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: 10
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -635.255218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.255218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.307941 (E_RNA)
where:
Base-Base interactions energy: -427.194
where: short stacking energy: -179.726
Base-Backbone interact. energy: -0.176
local terms energy: -208.937849
where:
bonds (distance) C4'-P energy: -34.212
bonds (distance) P-C4' energy: -41.453
flat angles C4'-P-C4' energy: -49.024
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -55.254
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: 7, replica: 5
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -622.435070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.435070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.596513 (E_RNA)
where:
Base-Base interactions energy: -438.607
where: short stacking energy: -177.507
Base-Backbone interact. energy: -0.254
local terms energy: -184.735285
where:
bonds (distance) C4'-P energy: -34.113
bonds (distance) P-C4' energy: -22.706
flat angles C4'-P-C4' energy: -43.647
flat angles P-C4'-P energy: -25.696
tors. eta vs tors. theta energy: -58.573
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -593.375928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.375928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.414974 (E_RNA)
where:
Base-Base interactions energy: -420.109
where: short stacking energy: -161.864
Base-Backbone interact. energy: 3.666
local terms energy: -180.971837
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -38.420
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -24.864
tors. eta vs tors. theta energy: -50.872
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: 9, replica: 2
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -574.143712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.143712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.899294 (E_RNA)
where:
Base-Base interactions energy: -416.162
where: short stacking energy: -157.345
Base-Backbone interact. energy: 0.811
local terms energy: -159.548044
where:
bonds (distance) C4'-P energy: -35.495
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -40.353
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -570.888208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.888208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.478345 (E_RNA)
where:
Base-Base interactions energy: -393.243
where: short stacking energy: -162.519
Base-Backbone interact. energy: -0.284
local terms energy: -178.951673
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -37.899
flat angles C4'-P-C4' energy: -40.929
flat angles P-C4'-P energy: -28.160
tors. eta vs tors. theta energy: -45.328
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: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -692.916960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.916960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.247971 (E_RNA)
where:
Base-Base interactions energy: -476.789
where: short stacking energy: -190.251
Base-Backbone interact. energy: -1.223
local terms energy: -215.236301
where:
bonds (distance) C4'-P energy: -35.255
bonds (distance) P-C4' energy: -40.105
flat angles C4'-P-C4' energy: -45.509
flat angles P-C4'-P energy: -31.370
tors. eta vs tors. theta energy: -62.997
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -685.598078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.633423 (E_RNA)
where:
Base-Base interactions energy: -481.657
where: short stacking energy: -185.072
Base-Backbone interact. energy: -1.178
local terms energy: -202.799034
where:
bonds (distance) C4'-P energy: -35.732
bonds (distance) P-C4' energy: -41.599
flat angles C4'-P-C4' energy: -40.741
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -57.849
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -679.707447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.707447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.520243 (E_RNA)
where:
Base-Base interactions energy: -460.419
where: short stacking energy: -190.662
Base-Backbone interact. energy: -0.670
local terms energy: -219.431096
where:
bonds (distance) C4'-P energy: -35.426
bonds (distance) P-C4' energy: -42.903
flat angles C4'-P-C4' energy: -42.277
flat angles P-C4'-P energy: -34.907
tors. eta vs tors. theta energy: -63.919
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: 1
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -662.455674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.455674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.713768 (E_RNA)
where:
Base-Base interactions energy: -458.387
where: short stacking energy: -191.098
Base-Backbone interact. energy: -0.000
local terms energy: -204.326106
where:
bonds (distance) C4'-P energy: -39.837
bonds (distance) P-C4' energy: -41.705
flat angles C4'-P-C4' energy: -40.191
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -56.031
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: 10
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -657.267605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.267605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.555435 (E_RNA)
where:
Base-Base interactions energy: -464.373
where: short stacking energy: -189.811
Base-Backbone interact. energy: 3.203
local terms energy: -196.386270
where:
bonds (distance) C4'-P energy: -36.524
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -32.964
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -63.246
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: 7
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -637.741974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.741974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.740448 (E_RNA)
where:
Base-Base interactions energy: -440.746
where: short stacking energy: -192.493
Base-Backbone interact. energy: -0.793
local terms energy: -197.201755
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -45.101
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -64.434
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -638.010920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.322159 (E_RNA)
where:
Base-Base interactions energy: -447.457
where: short stacking energy: -180.085
Base-Backbone interact. energy: -0.486
local terms energy: -190.379542
where:
bonds (distance) C4'-P energy: -34.271
bonds (distance) P-C4' energy: -30.674
flat angles C4'-P-C4' energy: -41.566
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -59.226
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: 3
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -584.723446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.463736 (E_RNA)
where:
Base-Base interactions energy: -404.433
where: short stacking energy: -166.554
Base-Backbone interact. energy: -0.429
local terms energy: -182.601837
where:
bonds (distance) C4'-P energy: -37.210
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -37.415
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -50.677
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -591.765730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.765730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.571075 (E_RNA)
where:
Base-Base interactions energy: -401.637
where: short stacking energy: -162.900
Base-Backbone interact. energy: -1.144
local terms energy: -189.789818
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -34.832
flat angles C4'-P-C4' energy: -40.024
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -49.341
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: 10, replica: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -561.130729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.130729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.075928 (E_RNA)
where:
Base-Base interactions energy: -396.826
where: short stacking energy: -143.319
Base-Backbone interact. energy: 2.003
local terms energy: -167.252751
where:
bonds (distance) C4'-P energy: -38.857
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -36.151
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -40.947
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -703.914759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.914759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.404978 (E_RNA)
where:
Base-Base interactions energy: -486.185
where: short stacking energy: -196.389
Base-Backbone interact. energy: -1.803
local terms energy: -216.416784
where:
bonds (distance) C4'-P energy: -41.603
bonds (distance) P-C4' energy: -43.125
flat angles C4'-P-C4' energy: -42.402
flat angles P-C4'-P energy: -27.862
tors. eta vs tors. theta energy: -61.425
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -679.330509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.330509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.587914 (E_RNA)
where:
Base-Base interactions energy: -462.416
where: short stacking energy: -198.922
Base-Backbone interact. energy: -0.095
local terms energy: -217.077389
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -40.310
flat angles C4'-P-C4' energy: -46.133
flat angles P-C4'-P energy: -36.869
tors. eta vs tors. theta energy: -60.224
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: 3, replica: 9
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -686.021538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.021538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.612807 (E_RNA)
where:
Base-Base interactions energy: -476.122
where: short stacking energy: -190.803
Base-Backbone interact. energy: -0.173
local terms energy: -210.317596
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -45.587
flat angles C4'-P-C4' energy: -46.393
flat angles P-C4'-P energy: -29.550
tors. eta vs tors. theta energy: -57.588
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -654.462989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.462989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.201680 (E_RNA)
where:
Base-Base interactions energy: -454.060
where: short stacking energy: -183.300
Base-Backbone interact. energy: -2.929
local terms energy: -198.212961
where:
bonds (distance) C4'-P energy: -34.805
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -43.163
flat angles P-C4'-P energy: -27.684
tors. eta vs tors. theta energy: -57.642
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -630.711486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.796163 (E_RNA)
where:
Base-Base interactions energy: -430.113
where: short stacking energy: -173.374
Base-Backbone interact. energy: -0.955
local terms energy: -200.728533
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -46.216
flat angles C4'-P-C4' energy: -38.324
flat angles P-C4'-P energy: -31.273
tors. eta vs tors. theta energy: -53.940
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: 5
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -652.719932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.719932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.552642 (E_RNA)
where:
Base-Base interactions energy: -454.871
where: short stacking energy: -188.825
Base-Backbone interact. energy: -0.290
local terms energy: -198.391096
where:
bonds (distance) C4'-P energy: -33.350
bonds (distance) P-C4' energy: -42.071
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -60.229
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: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -631.745402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.378023 (E_RNA)
where:
Base-Base interactions energy: -430.852
where: short stacking energy: -178.915
Base-Backbone interact. energy: 1.695
local terms energy: -203.221377
where:
bonds (distance) C4'-P energy: -34.461
bonds (distance) P-C4' energy: -38.154
flat angles C4'-P-C4' energy: -43.979
flat angles P-C4'-P energy: -29.107
tors. eta vs tors. theta energy: -57.521
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: 6
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -599.706080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.706080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.535276 (E_RNA)
where:
Base-Base interactions energy: -408.452
where: short stacking energy: -160.635
Base-Backbone interact. energy: -0.286
local terms energy: -192.797830
where:
bonds (distance) C4'-P energy: -39.586
bonds (distance) P-C4' energy: -36.547
flat angles C4'-P-C4' energy: -38.473
flat angles P-C4'-P energy: -27.783
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -565.417113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.417113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.245792 (E_RNA)
where:
Base-Base interactions energy: -392.046
where: short stacking energy: -156.755
Base-Backbone interact. energy: -0.371
local terms energy: -176.828607
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -53.406
Dist. restrs. and SS energy: 3.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -543.701874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.701874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.454058 (E_RNA)
where:
Base-Base interactions energy: -385.868
where: short stacking energy: -156.543
Base-Backbone interact. energy: -0.578
local terms energy: -159.008162
where:
bonds (distance) C4'-P energy: -35.937
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -35.027
flat angles P-C4'-P energy: -11.451
tors. eta vs tors. theta energy: -47.819
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -700.994226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.994226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.233150 (E_RNA)
where:
Base-Base interactions energy: -479.339
where: short stacking energy: -199.548
Base-Backbone interact. energy: -0.474
local terms energy: -221.419944
where:
bonds (distance) C4'-P energy: -40.249
bonds (distance) P-C4' energy: -44.549
flat angles C4'-P-C4' energy: -42.306
flat angles P-C4'-P energy: -32.532
tors. eta vs tors. theta energy: -61.784
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: 2, replica: 4
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -682.954143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.380778 (E_RNA)
where:
Base-Base interactions energy: -483.306
where: short stacking energy: -183.507
Base-Backbone interact. energy: -0.896
local terms energy: -199.178888
where:
bonds (distance) C4'-P energy: -41.243
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -40.324
flat angles P-C4'-P energy: -28.905
tors. eta vs tors. theta energy: -56.462
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: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -679.319112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.319112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.829645 (E_RNA)
where:
Base-Base interactions energy: -465.551
where: short stacking energy: -182.087
Base-Backbone interact. energy: -0.909
local terms energy: -213.369785
where:
bonds (distance) C4'-P energy: -39.714
bonds (distance) P-C4' energy: -40.721
flat angles C4'-P-C4' energy: -48.340
flat angles P-C4'-P energy: -29.871
tors. eta vs tors. theta energy: -54.723
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: 9
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -667.581705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.581705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.892063 (E_RNA)
where:
Base-Base interactions energy: -458.886
where: short stacking energy: -182.701
Base-Backbone interact. energy: -0.736
local terms energy: -209.270249
where:
bonds (distance) C4'-P energy: -42.236
bonds (distance) P-C4' energy: -34.819
flat angles C4'-P-C4' energy: -41.348
flat angles P-C4'-P energy: -31.213
tors. eta vs tors. theta energy: -59.655
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -648.915281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.915281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.183356 (E_RNA)
where:
Base-Base interactions energy: -461.992
where: short stacking energy: -191.602
Base-Backbone interact. energy: -0.710
local terms energy: -186.481332
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -34.894
flat angles C4'-P-C4' energy: -42.376
flat angles P-C4'-P energy: -31.108
tors. eta vs tors. theta energy: -54.854
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: 160
Temperature: 1.150000
Total energy: -631.204978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.204978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.141868 (E_RNA)
where:
Base-Base interactions energy: -431.745
where: short stacking energy: -179.470
Base-Backbone interact. energy: -0.609
local terms energy: -200.787905
where:
bonds (distance) C4'-P energy: -33.840
bonds (distance) P-C4' energy: -33.939
flat angles C4'-P-C4' energy: -44.585
flat angles P-C4'-P energy: -31.931
tors. eta vs tors. theta energy: -56.493
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -626.373568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.373568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.810379 (E_RNA)
where:
Base-Base interactions energy: -437.021
where: short stacking energy: -176.042
Base-Backbone interact. energy: -0.895
local terms energy: -188.893606
where:
bonds (distance) C4'-P energy: -34.349
bonds (distance) P-C4' energy: -37.405
flat angles C4'-P-C4' energy: -39.355
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -50.113
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: 6
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -591.691385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.691385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.513042 (E_RNA)
where:
Base-Base interactions energy: -425.114
where: short stacking energy: -167.528
Base-Backbone interact. energy: -0.186
local terms energy: -167.213325
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -35.106
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -48.917
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -534.217989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.347466 (E_RNA)
where:
Base-Base interactions energy: -380.499
where: short stacking energy: -158.656
Base-Backbone interact. energy: 0.123
local terms energy: -154.971490
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -42.962
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -564.890679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.890679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.677267 (E_RNA)
where:
Base-Base interactions energy: -402.250
where: short stacking energy: -167.569
Base-Backbone interact. energy: -0.231
local terms energy: -164.196500
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -35.989
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -698.436513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.436513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.704931 (E_RNA)
where:
Base-Base interactions energy: -483.493
where: short stacking energy: -194.721
Base-Backbone interact. energy: -0.215
local terms energy: -214.997070
where:
bonds (distance) C4'-P energy: -42.763
bonds (distance) P-C4' energy: -33.991
flat angles C4'-P-C4' energy: -42.229
flat angles P-C4'-P energy: -33.082
tors. eta vs tors. theta energy: -62.932
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -684.569844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.569844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.029046 (E_RNA)
where:
Base-Base interactions energy: -484.126
where: short stacking energy: -199.696
Base-Backbone interact. energy: -1.268
local terms energy: -199.634924
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -36.839
flat angles C4'-P-C4' energy: -41.216
flat angles P-C4'-P energy: -36.318
tors. eta vs tors. theta energy: -55.520
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -678.306567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.306567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.242172 (E_RNA)
where:
Base-Base interactions energy: -466.258
where: short stacking energy: -190.323
Base-Backbone interact. energy: -0.575
local terms energy: -212.409289
where:
bonds (distance) C4'-P energy: -43.878
bonds (distance) P-C4' energy: -35.610
flat angles C4'-P-C4' energy: -42.769
flat angles P-C4'-P energy: -32.270
tors. eta vs tors. theta energy: -57.882
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: 4, replica: 9
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -647.056707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.056707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.892737 (E_RNA)
where:
Base-Base interactions energy: -459.290
where: short stacking energy: -181.360
Base-Backbone interact. energy: 2.708
local terms energy: -191.311206
where:
bonds (distance) C4'-P energy: -37.431
bonds (distance) P-C4' energy: -38.126
flat angles C4'-P-C4' energy: -39.461
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -52.697
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -659.519182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.519182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.113574 (E_RNA)
where:
Base-Base interactions energy: -452.939
where: short stacking energy: -189.044
Base-Backbone interact. energy: -1.400
local terms energy: -205.775359
where:
bonds (distance) C4'-P energy: -39.828
bonds (distance) P-C4' energy: -40.655
flat angles C4'-P-C4' energy: -37.537
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -61.014
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -645.649807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.509225 (E_RNA)
where:
Base-Base interactions energy: -449.901
where: short stacking energy: -182.246
Base-Backbone interact. energy: -0.436
local terms energy: -196.171814
where:
bonds (distance) C4'-P energy: -36.526
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -44.772
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -55.637
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: 7, replica: 10
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -618.219069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.219069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.580759 (E_RNA)
where:
Base-Base interactions energy: -435.732
where: short stacking energy: -173.708
Base-Backbone interact. energy: 0.518
local terms energy: -183.366987
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -41.919
flat angles C4'-P-C4' energy: -39.399
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -53.445
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: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -610.393158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.393158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.186993 (E_RNA)
where:
Base-Base interactions energy: -425.447
where: short stacking energy: -176.771
Base-Backbone interact. energy: -1.456
local terms energy: -184.284207
where:
bonds (distance) C4'-P energy: -33.701
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -38.911
flat angles P-C4'-P energy: -29.565
tors. eta vs tors. theta energy: -54.671
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: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -593.982938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.313507 (E_RNA)
where:
Base-Base interactions energy: -410.697
where: short stacking energy: -167.188
Base-Backbone interact. energy: -0.104
local terms energy: -183.512702
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -43.125
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -52.201
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: 10, replica: 3
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -534.019770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.654623 (E_RNA)
where:
Base-Base interactions energy: -350.255
where: short stacking energy: -152.617
Base-Backbone interact. energy: -0.995
local terms energy: -185.405075
where:
bonds (distance) C4'-P energy: -36.415
bonds (distance) P-C4' energy: -41.260
flat angles C4'-P-C4' energy: -39.528
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -700.239720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.239720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.440445 (E_RNA)
where:
Base-Base interactions energy: -491.884
where: short stacking energy: -205.818
Base-Backbone interact. energy: -0.236
local terms energy: -208.320959
where:
bonds (distance) C4'-P energy: -37.211
bonds (distance) P-C4' energy: -43.470
flat angles C4'-P-C4' energy: -36.832
flat angles P-C4'-P energy: -34.157
tors. eta vs tors. theta energy: -56.651
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -679.557906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.557906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.281589 (E_RNA)
where:
Base-Base interactions energy: -478.984
where: short stacking energy: -194.593
Base-Backbone interact. energy: -0.485
local terms energy: -200.812456
where:
bonds (distance) C4'-P energy: -44.406
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -36.677
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -61.995
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -668.360166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.360166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.668149 (E_RNA)
where:
Base-Base interactions energy: -477.223
where: short stacking energy: -177.305
Base-Backbone interact. energy: -1.149
local terms energy: -191.296439
where:
bonds (distance) C4'-P energy: -38.785
bonds (distance) P-C4' energy: -34.460
flat angles C4'-P-C4' energy: -41.186
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -50.102
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: 4, replica: 4
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -658.383112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.881232 (E_RNA)
where:
Base-Base interactions energy: -458.961
where: short stacking energy: -183.822
Base-Backbone interact. energy: -0.797
local terms energy: -199.123129
where:
bonds (distance) C4'-P energy: -37.244
bonds (distance) P-C4' energy: -34.364
flat angles C4'-P-C4' energy: -40.248
flat angles P-C4'-P energy: -31.829
tors. eta vs tors. theta energy: -55.438
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -646.351545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.351545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.578755 (E_RNA)
where:
Base-Base interactions energy: -451.517
where: short stacking energy: -162.373
Base-Backbone interact. energy: -1.742
local terms energy: -193.320157
where:
bonds (distance) C4'-P energy: -32.265
bonds (distance) P-C4' energy: -38.250
flat angles C4'-P-C4' energy: -45.173
flat angles P-C4'-P energy: -29.110
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -632.406146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.406146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.749773 (E_RNA)
where:
Base-Base interactions energy: -436.855
where: short stacking energy: -178.030
Base-Backbone interact. energy: -0.279
local terms energy: -195.615805
where:
bonds (distance) C4'-P energy: -35.368
bonds (distance) P-C4' energy: -35.543
flat angles C4'-P-C4' energy: -39.525
flat angles P-C4'-P energy: -31.374
tors. eta vs tors. theta energy: -53.806
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: 10
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -611.692832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.451924 (E_RNA)
where:
Base-Base interactions energy: -422.197
where: short stacking energy: -174.277
Base-Backbone interact. energy: 0.107
local terms energy: -191.361588
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -39.073
flat angles C4'-P-C4' energy: -42.499
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -54.314
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: 2
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -609.506564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.506564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.150091 (E_RNA)
where:
Base-Base interactions energy: -418.128
where: short stacking energy: -178.622
Base-Backbone interact. energy: -0.894
local terms energy: -191.128184
where:
bonds (distance) C4'-P energy: -33.118
bonds (distance) P-C4' energy: -36.766
flat angles C4'-P-C4' energy: -42.636
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -55.270
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: 9, replica: 6
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -579.476270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.476270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.799284 (E_RNA)
where:
Base-Base interactions energy: -404.083
where: short stacking energy: -154.629
Base-Backbone interact. energy: -0.414
local terms energy: -175.302234
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -41.151
flat angles C4'-P-C4' energy: -39.083
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -547.932761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.210667 (E_RNA)
where:
Base-Base interactions energy: -394.682
where: short stacking energy: -160.287
Base-Backbone interact. energy: 1.927
local terms energy: -157.455064
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -51.214
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -695.359494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.587082 (E_RNA)
where:
Base-Base interactions energy: -479.095
where: short stacking energy: -196.761
Base-Backbone interact. energy: -1.276
local terms energy: -215.216310
where:
bonds (distance) C4'-P energy: -34.574
bonds (distance) P-C4' energy: -43.284
flat angles C4'-P-C4' energy: -46.993
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -60.143
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -681.403479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.403479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.842943 (E_RNA)
where:
Base-Base interactions energy: -468.366
where: short stacking energy: -190.112
Base-Backbone interact. energy: -0.009
local terms energy: -213.467484
where:
bonds (distance) C4'-P energy: -43.113
bonds (distance) P-C4' energy: -40.428
flat angles C4'-P-C4' energy: -44.033
flat angles P-C4'-P energy: -32.307
tors. eta vs tors. theta energy: -53.587
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -670.398512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.398512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.978240 (E_RNA)
where:
Base-Base interactions energy: -461.122
where: short stacking energy: -194.658
Base-Backbone interact. energy: -0.772
local terms energy: -209.083709
where:
bonds (distance) C4'-P energy: -42.386
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -46.351
flat angles P-C4'-P energy: -32.022
tors. eta vs tors. theta energy: -58.601
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: 7
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -664.736043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.736043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.261004 (E_RNA)
where:
Base-Base interactions energy: -468.953
where: short stacking energy: -184.004
Base-Backbone interact. energy: -0.954
local terms energy: -195.354120
where:
bonds (distance) C4'-P energy: -38.170
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -37.516
flat angles P-C4'-P energy: -29.008
tors. eta vs tors. theta energy: -60.150
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -645.829467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.829467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.510863 (E_RNA)
where:
Base-Base interactions energy: -452.571
where: short stacking energy: -177.861
Base-Backbone interact. energy: -1.253
local terms energy: -192.686641
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -39.873
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -29.166
tors. eta vs tors. theta energy: -58.560
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: 6, replica: 10
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -623.723401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.723401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.669894 (E_RNA)
where:
Base-Base interactions energy: -428.377
where: short stacking energy: -185.369
Base-Backbone interact. energy: 2.186
local terms energy: -198.479426
where:
bonds (distance) C4'-P energy: -42.530
bonds (distance) P-C4' energy: -37.554
flat angles C4'-P-C4' energy: -37.077
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -55.007
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: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -627.718761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.718761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.596418 (E_RNA)
where:
Base-Base interactions energy: -442.444
where: short stacking energy: -173.493
Base-Backbone interact. energy: 0.331
local terms energy: -186.483928
where:
bonds (distance) C4'-P energy: -33.684
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -59.550
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: 6
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -616.923747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.923747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.816366 (E_RNA)
where:
Base-Base interactions energy: -415.449
where: short stacking energy: -174.158
Base-Backbone interact. energy: -0.171
local terms energy: -202.196526
where:
bonds (distance) C4'-P energy: -33.050
bonds (distance) P-C4' energy: -41.329
flat angles C4'-P-C4' energy: -40.765
flat angles P-C4'-P energy: -28.147
tors. eta vs tors. theta energy: -58.906
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: 2
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -596.996322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.996322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.984657 (E_RNA)
where:
Base-Base interactions energy: -425.176
where: short stacking energy: -173.103
Base-Backbone interact. energy: -0.761
local terms energy: -172.047597
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -40.167
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -48.386
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: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -549.000222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.000222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.623292 (E_RNA)
where:
Base-Base interactions energy: -373.578
where: short stacking energy: -147.929
Base-Backbone interact. energy: -0.992
local terms energy: -179.053534
where:
bonds (distance) C4'-P energy: -34.475
bonds (distance) P-C4' energy: -36.430
flat angles C4'-P-C4' energy: -38.968
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -692.999949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.209424 (E_RNA)
where:
Base-Base interactions energy: -479.715
where: short stacking energy: -197.005
Base-Backbone interact. energy: -1.539
local terms energy: -211.955352
where:
bonds (distance) C4'-P energy: -35.658
bonds (distance) P-C4' energy: -40.198
flat angles C4'-P-C4' energy: -45.354
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -58.712
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: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -679.603346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.603346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.055533 (E_RNA)
where:
Base-Base interactions energy: -471.635
where: short stacking energy: -200.739
Base-Backbone interact. energy: -0.158
local terms energy: -208.263133
where:
bonds (distance) C4'-P energy: -33.826
bonds (distance) P-C4' energy: -38.446
flat angles C4'-P-C4' energy: -42.097
flat angles P-C4'-P energy: -33.020
tors. eta vs tors. theta energy: -60.874
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: 9
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -672.761352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.761352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.010745 (E_RNA)
where:
Base-Base interactions energy: -464.954
where: short stacking energy: -192.809
Base-Backbone interact. energy: -0.650
local terms energy: -207.406966
where:
bonds (distance) C4'-P energy: -34.528
bonds (distance) P-C4' energy: -34.889
flat angles C4'-P-C4' energy: -43.230
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: -61.252
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: 7
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -663.186784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.186784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.039909 (E_RNA)
where:
Base-Base interactions energy: -441.568
where: short stacking energy: -186.569
Base-Backbone interact. energy: -1.216
local terms energy: -221.256023
where:
bonds (distance) C4'-P energy: -42.495
bonds (distance) P-C4' energy: -41.481
flat angles C4'-P-C4' energy: -45.859
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -63.685
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: 5, replica: 4
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -646.570446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.570446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.317321 (E_RNA)
where:
Base-Base interactions energy: -455.421
where: short stacking energy: -187.676
Base-Backbone interact. energy: 0.512
local terms energy: -192.408325
where:
bonds (distance) C4'-P energy: -39.663
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -41.603
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -58.984
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: 6, replica: 10
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -641.264627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.264627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.624294 (E_RNA)
where:
Base-Base interactions energy: -440.224
where: short stacking energy: -178.773
Base-Backbone interact. energy: -0.197
local terms energy: -201.204123
where:
bonds (distance) C4'-P energy: -39.098
bonds (distance) P-C4' energy: -35.302
flat angles C4'-P-C4' energy: -40.250
flat angles P-C4'-P energy: -31.862
tors. eta vs tors. theta energy: -54.692
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: 6
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -615.432277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.432277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.971955 (E_RNA)
where:
Base-Base interactions energy: -436.715
where: short stacking energy: -176.248
Base-Backbone interact. energy: -0.534
local terms energy: -178.722854
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -37.251
flat angles C4'-P-C4' energy: -39.151
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -53.401
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: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -608.284906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.284906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.128648 (E_RNA)
where:
Base-Base interactions energy: -426.224
where: short stacking energy: -187.541
Base-Backbone interact. energy: 1.020
local terms energy: -183.924207
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -36.293
flat angles P-C4'-P energy: -29.690
tors. eta vs tors. theta energy: -54.433
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: 9, replica: 2
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -599.362863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.362863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.657289 (E_RNA)
where:
Base-Base interactions energy: -410.630
where: short stacking energy: -169.974
Base-Backbone interact. energy: -0.282
local terms energy: -188.744924
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -34.295
flat angles C4'-P-C4' energy: -40.671
flat angles P-C4'-P energy: -29.701
tors. eta vs tors. theta energy: -49.506
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: 10, replica: 3
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -571.597525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.597525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.230067 (E_RNA)
where:
Base-Base interactions energy: -403.442
where: short stacking energy: -166.242
Base-Backbone interact. energy: 3.398
local terms energy: -173.186422
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -37.324
flat angles C4'-P-C4' energy: -26.528
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -47.083
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: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -697.627976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.627976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.618331 (E_RNA)
where:
Base-Base interactions energy: -477.337
where: short stacking energy: -201.155
Base-Backbone interact. energy: -0.954
local terms energy: -220.327493
where:
bonds (distance) C4'-P energy: -43.893
bonds (distance) P-C4' energy: -43.382
flat angles C4'-P-C4' energy: -39.927
flat angles P-C4'-P energy: -36.588
tors. eta vs tors. theta energy: -56.538
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: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -691.740063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.740063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.016790 (E_RNA)
where:
Base-Base interactions energy: -480.232
where: short stacking energy: -190.088
Base-Backbone interact. energy: -1.783
local terms energy: -210.001053
where:
bonds (distance) C4'-P energy: -36.126
bonds (distance) P-C4' energy: -39.044
flat angles C4'-P-C4' energy: -41.832
flat angles P-C4'-P energy: -36.883
tors. eta vs tors. theta energy: -56.117
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: 3, replica: 9
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -694.582912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.582912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.114961 (E_RNA)
where:
Base-Base interactions energy: -484.166
where: short stacking energy: -193.420
Base-Backbone interact. energy: -0.354
local terms energy: -210.595033
where:
bonds (distance) C4'-P energy: -38.026
bonds (distance) P-C4' energy: -39.457
flat angles C4'-P-C4' energy: -45.538
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -62.778
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -659.648490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.648490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.312697 (E_RNA)
where:
Base-Base interactions energy: -450.381
where: short stacking energy: -185.561
Base-Backbone interact. energy: -0.756
local terms energy: -209.175674
where:
bonds (distance) C4'-P energy: -39.091
bonds (distance) P-C4' energy: -42.045
flat angles C4'-P-C4' energy: -39.782
flat angles P-C4'-P energy: -33.379
tors. eta vs tors. theta energy: -54.878
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -644.676101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.676101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.086371 (E_RNA)
where:
Base-Base interactions energy: -442.649
where: short stacking energy: -178.571
Base-Backbone interact. energy: -0.570
local terms energy: -201.867043
where:
bonds (distance) C4'-P energy: -35.758
bonds (distance) P-C4' energy: -40.595
flat angles C4'-P-C4' energy: -40.513
flat angles P-C4'-P energy: -26.998
tors. eta vs tors. theta energy: -58.003
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: 10
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -604.658067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.658067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.222514 (E_RNA)
where:
Base-Base interactions energy: -420.514
where: short stacking energy: -171.582
Base-Backbone interact. energy: 0.500
local terms energy: -187.208544
where:
bonds (distance) C4'-P energy: -34.771
bonds (distance) P-C4' energy: -43.500
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -49.300
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -621.325216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.975292 (E_RNA)
where:
Base-Base interactions energy: -432.049
where: short stacking energy: -181.324
Base-Backbone interact. energy: 0.948
local terms energy: -190.874406
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -39.356
flat angles C4'-P-C4' energy: -41.082
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -55.903
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: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -592.735809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.735809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.342000 (E_RNA)
where:
Base-Base interactions energy: -421.957
where: short stacking energy: -174.768
Base-Backbone interact. energy: -1.340
local terms energy: -170.045261
where:
bonds (distance) C4'-P energy: -31.049
bonds (distance) P-C4' energy: -39.968
flat angles C4'-P-C4' energy: -35.785
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -580.907398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.907398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.611175 (E_RNA)
where:
Base-Base interactions energy: -403.828
where: short stacking energy: -157.769
Base-Backbone interact. energy: 0.406
local terms energy: -179.188871
where:
bonds (distance) C4'-P energy: -33.960
bonds (distance) P-C4' energy: -36.960
flat angles C4'-P-C4' energy: -40.084
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -566.007505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.159661 (E_RNA)
where:
Base-Base interactions energy: -410.255
where: short stacking energy: -179.168
Base-Backbone interact. energy: 0.001
local terms energy: -156.905995
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -26.923
flat angles C4'-P-C4' energy: -37.933
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -695.971980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.971980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.572316 (E_RNA)
where:
Base-Base interactions energy: -483.975
where: short stacking energy: -197.183
Base-Backbone interact. energy: -0.341
local terms energy: -212.255733
where:
bonds (distance) C4'-P energy: -44.519
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -45.459
flat angles P-C4'-P energy: -29.256
tors. eta vs tors. theta energy: -59.686
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -682.461865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.461865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.853468 (E_RNA)
where:
Base-Base interactions energy: -469.235
where: short stacking energy: -190.610
Base-Backbone interact. energy: -1.303
local terms energy: -212.314861
where:
bonds (distance) C4'-P energy: -42.141
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -46.542
flat angles P-C4'-P energy: -29.352
tors. eta vs tors. theta energy: -60.621
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: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -679.683980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.683980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.340371 (E_RNA)
where:
Base-Base interactions energy: -477.028
where: short stacking energy: -179.880
Base-Backbone interact. energy: -0.142
local terms energy: -203.170493
where:
bonds (distance) C4'-P energy: -38.277
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -45.526
flat angles P-C4'-P energy: -30.765
tors. eta vs tors. theta energy: -52.938
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: 4, replica: 7
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -674.023388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.023388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.230813 (E_RNA)
where:
Base-Base interactions energy: -464.631
where: short stacking energy: -184.851
Base-Backbone interact. energy: -0.699
local terms energy: -208.899918
where:
bonds (distance) C4'-P energy: -34.358
bonds (distance) P-C4' energy: -42.150
flat angles C4'-P-C4' energy: -45.679
flat angles P-C4'-P energy: -27.890
tors. eta vs tors. theta energy: -58.823
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: 4
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -639.895912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.895912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.318118 (E_RNA)
where:
Base-Base interactions energy: -452.506
where: short stacking energy: -184.452
Base-Backbone interact. energy: -0.634
local terms energy: -188.178284
where:
bonds (distance) C4'-P energy: -35.306
bonds (distance) P-C4' energy: -35.120
flat angles C4'-P-C4' energy: -42.265
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -49.278
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -612.009047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.009047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.843046 (E_RNA)
where:
Base-Base interactions energy: -435.096
where: short stacking energy: -175.716
Base-Backbone interact. energy: -1.184
local terms energy: -178.562353
where:
bonds (distance) C4'-P energy: -28.655
bonds (distance) P-C4' energy: -33.182
flat angles C4'-P-C4' energy: -39.238
flat angles P-C4'-P energy: -27.176
tors. eta vs tors. theta energy: -50.312
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: 2
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -632.596232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.596232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.031077 (E_RNA)
where:
Base-Base interactions energy: -444.363
where: short stacking energy: -174.346
Base-Backbone interact. energy: -0.314
local terms energy: -189.354311
where:
bonds (distance) C4'-P energy: -41.594
bonds (distance) P-C4' energy: -32.357
flat angles C4'-P-C4' energy: -40.039
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -54.382
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -600.302848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.302848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.961884 (E_RNA)
where:
Base-Base interactions energy: -419.052
where: short stacking energy: -175.908
Base-Backbone interact. energy: 1.517
local terms energy: -183.427544
where:
bonds (distance) C4'-P energy: -37.864
bonds (distance) P-C4' energy: -36.473
flat angles C4'-P-C4' energy: -39.783
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -610.012746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.012746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.786912 (E_RNA)
where:
Base-Base interactions energy: -416.715
where: short stacking energy: -160.863
Base-Backbone interact. energy: -1.332
local terms energy: -192.740537
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -46.786
flat angles C4'-P-C4' energy: -41.387
flat angles P-C4'-P energy: -27.301
tors. eta vs tors. theta energy: -49.015
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: 3
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -555.023092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.023092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.252010 (E_RNA)
where:
Base-Base interactions energy: -401.209
where: short stacking energy: -158.913
Base-Backbone interact. energy: -0.364
local terms energy: -155.679757
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -39.703
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -49.130
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -701.853812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.853812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.377796 (E_RNA)
where:
Base-Base interactions energy: -473.094
where: short stacking energy: -192.878
Base-Backbone interact. energy: -0.398
local terms energy: -228.885970
where:
bonds (distance) C4'-P energy: -46.807
bonds (distance) P-C4' energy: -43.586
flat angles C4'-P-C4' energy: -47.999
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -62.964
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -691.728562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.728562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.196382 (E_RNA)
where:
Base-Base interactions energy: -484.418
where: short stacking energy: -184.963
Base-Backbone interact. energy: -0.816
local terms energy: -206.963052
where:
bonds (distance) C4'-P energy: -36.213
bonds (distance) P-C4' energy: -37.793
flat angles C4'-P-C4' energy: -46.242
flat angles P-C4'-P energy: -31.754
tors. eta vs tors. theta energy: -54.961
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -678.072866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.072866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.814334 (E_RNA)
where:
Base-Base interactions energy: -475.099
where: short stacking energy: -193.565
Base-Backbone interact. energy: -0.148
local terms energy: -203.566687
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -39.123
flat angles C4'-P-C4' energy: -45.587
flat angles P-C4'-P energy: -29.367
tors. eta vs tors. theta energy: -57.573
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: 4, replica: 7
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -671.034796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.792256 (E_RNA)
where:
Base-Base interactions energy: -456.120
where: short stacking energy: -187.888
Base-Backbone interact. energy: -1.365
local terms energy: -214.306880
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -43.361
flat angles C4'-P-C4' energy: -46.709
flat angles P-C4'-P energy: -29.166
tors. eta vs tors. theta energy: -61.453
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -645.675841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.675841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.960929 (E_RNA)
where:
Base-Base interactions energy: -460.842
where: short stacking energy: -194.962
Base-Backbone interact. energy: -0.980
local terms energy: -184.139173
where:
bonds (distance) C4'-P energy: -35.855
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -36.456
flat angles P-C4'-P energy: -29.776
tors. eta vs tors. theta energy: -55.823
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: 6, replica: 2
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -649.968318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.968318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.327398 (E_RNA)
where:
Base-Base interactions energy: -458.620
where: short stacking energy: -179.231
Base-Backbone interact. energy: -1.097
local terms energy: -190.610497
where:
bonds (distance) C4'-P energy: -37.723
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -43.734
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -54.620
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: 10
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -621.433302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.433302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.106718 (E_RNA)
where:
Base-Base interactions energy: -438.424
where: short stacking energy: -182.365
Base-Backbone interact. energy: -0.146
local terms energy: -184.536783
where:
bonds (distance) C4'-P energy: -34.929
bonds (distance) P-C4' energy: -36.718
flat angles C4'-P-C4' energy: -36.038
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -53.796
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -596.255273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.255273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.637673 (E_RNA)
where:
Base-Base interactions energy: -422.938
where: short stacking energy: -166.444
Base-Backbone interact. energy: -0.232
local terms energy: -173.467918
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -32.953
flat angles C4'-P-C4' energy: -42.593
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -52.686
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: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -610.362798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.362798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.825159 (E_RNA)
where:
Base-Base interactions energy: -422.755
where: short stacking energy: -173.022
Base-Backbone interact. energy: -0.545
local terms energy: -187.525538
where:
bonds (distance) C4'-P energy: -42.386
bonds (distance) P-C4' energy: -42.971
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -45.769
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: 10, replica: 3
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -543.241878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.241878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.017317 (E_RNA)
where:
Base-Base interactions energy: -397.663
where: short stacking energy: -163.215
Base-Backbone interact. energy: -0.053
local terms energy: -147.301293
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -23.678
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -49.384
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -693.410733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.410733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.046904 (E_RNA)
where:
Base-Base interactions energy: -480.582
where: short stacking energy: -190.155
Base-Backbone interact. energy: -0.442
local terms energy: -213.022191
where:
bonds (distance) C4'-P energy: -37.578
bonds (distance) P-C4' energy: -42.235
flat angles C4'-P-C4' energy: -45.596
flat angles P-C4'-P energy: -29.584
tors. eta vs tors. theta energy: -58.029
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -677.981358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.981358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.318258 (E_RNA)
where:
Base-Base interactions energy: -472.908
where: short stacking energy: -197.816
Base-Backbone interact. energy: -0.411
local terms energy: -204.999323
where:
bonds (distance) C4'-P energy: -33.553
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -46.534
flat angles P-C4'-P energy: -31.980
tors. eta vs tors. theta energy: -55.516
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: 168
Temperature: 1.000000
Total energy: -674.558127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.558127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.378971 (E_RNA)
where:
Base-Base interactions energy: -472.660
where: short stacking energy: -178.252
Base-Backbone interact. energy: -1.798
local terms energy: -200.920595
where:
bonds (distance) C4'-P energy: -39.251
bonds (distance) P-C4' energy: -37.316
flat angles C4'-P-C4' energy: -46.296
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -53.349
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: 7
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -668.242830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.934012 (E_RNA)
where:
Base-Base interactions energy: -460.306
where: short stacking energy: -175.140
Base-Backbone interact. energy: -2.056
local terms energy: -206.572004
where:
bonds (distance) C4'-P energy: -34.742
bonds (distance) P-C4' energy: -40.007
flat angles C4'-P-C4' energy: -45.584
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -57.229
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -651.748409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.748409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.684080 (E_RNA)
where:
Base-Base interactions energy: -448.072
where: short stacking energy: -188.604
Base-Backbone interact. energy: 1.495
local terms energy: -206.107085
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -39.002
flat angles C4'-P-C4' energy: -42.681
flat angles P-C4'-P energy: -33.668
tors. eta vs tors. theta energy: -60.033
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -637.139208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.139208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.824871 (E_RNA)
where:
Base-Base interactions energy: -441.744
where: short stacking energy: -184.386
Base-Backbone interact. energy: 0.779
local terms energy: -196.859759
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -40.416
flat angles C4'-P-C4' energy: -41.528
flat angles P-C4'-P energy: -32.189
tors. eta vs tors. theta energy: -51.305
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: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -617.670112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.670112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.302505 (E_RNA)
where:
Base-Base interactions energy: -426.444
where: short stacking energy: -168.781
Base-Backbone interact. energy: -1.163
local terms energy: -190.695201
where:
bonds (distance) C4'-P energy: -25.447
bonds (distance) P-C4' energy: -39.977
flat angles C4'-P-C4' energy: -43.689
flat angles P-C4'-P energy: -28.836
tors. eta vs tors. theta energy: -52.746
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: 5
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -600.137210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.137210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.879916 (E_RNA)
where:
Base-Base interactions energy: -438.133
where: short stacking energy: -170.728
Base-Backbone interact. energy: -0.233
local terms energy: -162.512986
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -37.034
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -48.527
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: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -622.772162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.772162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.975948 (E_RNA)
where:
Base-Base interactions energy: -439.627
where: short stacking energy: -190.064
Base-Backbone interact. energy: 0.098
local terms energy: -184.446698
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -43.700
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -64.526
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: 10, replica: 3
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -529.592817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.592817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.420870 (E_RNA)
where:
Base-Base interactions energy: -357.875
where: short stacking energy: -153.503
Base-Backbone interact. energy: -1.987
local terms energy: -176.558718
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -36.477
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -30.959
tors. eta vs tors. theta energy: -50.130
Dist. restrs. and SS energy: 6.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -697.532810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.532810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.864274 (E_RNA)
where:
Base-Base interactions energy: -487.324
where: short stacking energy: -193.002
Base-Backbone interact. energy: -0.915
local terms energy: -209.625322
where:
bonds (distance) C4'-P energy: -39.429
bonds (distance) P-C4' energy: -40.906
flat angles C4'-P-C4' energy: -39.963
flat angles P-C4'-P energy: -31.630
tors. eta vs tors. theta energy: -57.697
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -683.054079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.443483 (E_RNA)
where:
Base-Base interactions energy: -470.805
where: short stacking energy: -190.654
Base-Backbone interact. energy: -0.812
local terms energy: -211.826669
where:
bonds (distance) C4'-P energy: -37.951
bonds (distance) P-C4' energy: -35.150
flat angles C4'-P-C4' energy: -44.058
flat angles P-C4'-P energy: -35.992
tors. eta vs tors. theta energy: -58.676
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: 8
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -668.424497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.424497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.039617 (E_RNA)
where:
Base-Base interactions energy: -458.449
where: short stacking energy: -187.333
Base-Backbone interact. energy: -0.039
local terms energy: -210.551738
where:
bonds (distance) C4'-P energy: -36.485
bonds (distance) P-C4' energy: -42.197
flat angles C4'-P-C4' energy: -44.940
flat angles P-C4'-P energy: -27.651
tors. eta vs tors. theta energy: -59.279
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -667.601364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.601364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.878693 (E_RNA)
where:
Base-Base interactions energy: -465.311
where: short stacking energy: -187.451
Base-Backbone interact. energy: 5.206
local terms energy: -207.774164
where:
bonds (distance) C4'-P energy: -37.517
bonds (distance) P-C4' energy: -41.035
flat angles C4'-P-C4' energy: -38.296
flat angles P-C4'-P energy: -30.064
tors. eta vs tors. theta energy: -60.862
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: 5, replica: 2
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -649.039585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.039585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.958308 (E_RNA)
where:
Base-Base interactions energy: -445.993
where: short stacking energy: -178.018
Base-Backbone interact. energy: -0.609
local terms energy: -204.356747
where:
bonds (distance) C4'-P energy: -37.982
bonds (distance) P-C4' energy: -38.272
flat angles C4'-P-C4' energy: -38.174
flat angles P-C4'-P energy: -35.065
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -628.191835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.191835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.002363 (E_RNA)
where:
Base-Base interactions energy: -447.825
where: short stacking energy: -188.684
Base-Backbone interact. energy: 0.986
local terms energy: -182.162691
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -40.575
flat angles P-C4'-P energy: -25.654
tors. eta vs tors. theta energy: -55.573
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -627.239052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.239052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.714815 (E_RNA)
where:
Base-Base interactions energy: -438.773
where: short stacking energy: -179.433
Base-Backbone interact. energy: -0.631
local terms energy: -188.311303
where:
bonds (distance) C4'-P energy: -38.502
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -41.041
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -52.584
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -612.870737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.870737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.600615 (E_RNA)
where:
Base-Base interactions energy: -422.753
where: short stacking energy: -161.562
Base-Backbone interact. energy: -0.590
local terms energy: -190.257365
where:
bonds (distance) C4'-P energy: -34.390
bonds (distance) P-C4' energy: -37.090
flat angles C4'-P-C4' energy: -43.036
flat angles P-C4'-P energy: -27.780
tors. eta vs tors. theta energy: -47.962
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: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -569.330254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.330254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.536475 (E_RNA)
where:
Base-Base interactions energy: -390.365
where: short stacking energy: -160.848
Base-Backbone interact. energy: -0.149
local terms energy: -180.022994
where:
bonds (distance) C4'-P energy: -38.830
bonds (distance) P-C4' energy: -40.865
flat angles C4'-P-C4' energy: -43.841
flat angles P-C4'-P energy: -6.652
tors. eta vs tors. theta energy: -49.835
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: 3
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -492.855631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.855631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.608291 (E_RNA)
where:
Base-Base interactions energy: -323.209
where: short stacking energy: -140.297
Base-Backbone interact. energy: -1.515
local terms energy: -172.884034
where:
bonds (distance) C4'-P energy: -38.111
bonds (distance) P-C4' energy: -31.788
flat angles C4'-P-C4' energy: -41.949
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -43.337
Dist. restrs. and SS energy: 4.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -696.835060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.835060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.324672 (E_RNA)
where:
Base-Base interactions energy: -470.719
where: short stacking energy: -197.773
Base-Backbone interact. energy: 0.664
local terms energy: -227.269173
where:
bonds (distance) C4'-P energy: -38.788
bonds (distance) P-C4' energy: -45.149
flat angles C4'-P-C4' energy: -46.484
flat angles P-C4'-P energy: -38.837
tors. eta vs tors. theta energy: -58.011
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -682.184777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.184777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.482093 (E_RNA)
where:
Base-Base interactions energy: -476.581
where: short stacking energy: -189.781
Base-Backbone interact. energy: -0.796
local terms energy: -205.104570
where:
bonds (distance) C4'-P energy: -36.821
bonds (distance) P-C4' energy: -37.308
flat angles C4'-P-C4' energy: -43.646
flat angles P-C4'-P energy: -31.066
tors. eta vs tors. theta energy: -56.263
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: 8
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -680.923871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.923871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.567136 (E_RNA)
where:
Base-Base interactions energy: -469.378
where: short stacking energy: -200.162
Base-Backbone interact. energy: -0.114
local terms energy: -212.075477
where:
bonds (distance) C4'-P energy: -35.563
bonds (distance) P-C4' energy: -45.728
flat angles C4'-P-C4' energy: -39.700
flat angles P-C4'-P energy: -30.089
tors. eta vs tors. theta energy: -60.996
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: 4, replica: 7
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -660.735151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.735151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.223380 (E_RNA)
where:
Base-Base interactions energy: -462.472
where: short stacking energy: -178.277
Base-Backbone interact. energy: -0.675
local terms energy: -198.076837
where:
bonds (distance) C4'-P energy: -33.683
bonds (distance) P-C4' energy: -38.820
flat angles C4'-P-C4' energy: -43.507
flat angles P-C4'-P energy: -26.973
tors. eta vs tors. theta energy: -55.095
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: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -639.263755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.263755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.765834 (E_RNA)
where:
Base-Base interactions energy: -468.002
where: short stacking energy: -191.595
Base-Backbone interact. energy: -1.159
local terms energy: -170.604731
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -61.016
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: 170
Temperature: 1.150000
Total energy: -633.282464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.282464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.993212 (E_RNA)
where:
Base-Base interactions energy: -440.843
where: short stacking energy: -178.574
Base-Backbone interact. energy: -0.801
local terms energy: -192.349693
where:
bonds (distance) C4'-P energy: -35.785
bonds (distance) P-C4' energy: -35.679
flat angles C4'-P-C4' energy: -39.749
flat angles P-C4'-P energy: -29.271
tors. eta vs tors. theta energy: -51.866
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: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -616.076406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.076406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.080057 (E_RNA)
where:
Base-Base interactions energy: -430.370
where: short stacking energy: -175.113
Base-Backbone interact. energy: -0.310
local terms energy: -186.399498
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -42.850
flat angles C4'-P-C4' energy: -40.113
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -52.505
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: 8, replica: 6
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -605.621695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.621695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.316686 (E_RNA)
where:
Base-Base interactions energy: -417.073
where: short stacking energy: -168.108
Base-Backbone interact. energy: -0.071
local terms energy: -189.172915
where:
bonds (distance) C4'-P energy: -38.243
bonds (distance) P-C4' energy: -43.020
flat angles C4'-P-C4' energy: -41.332
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -42.146
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: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -555.044295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.044295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.800126 (E_RNA)
where:
Base-Base interactions energy: -391.458
where: short stacking energy: -165.672
Base-Backbone interact. energy: -1.256
local terms energy: -163.086535
where:
bonds (distance) C4'-P energy: -40.294
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -485.687979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.687979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.934150 (E_RNA)
where:
Base-Base interactions energy: -337.778
where: short stacking energy: -140.368
Base-Backbone interact. energy: -1.329
local terms energy: -151.827432
where:
bonds (distance) C4'-P energy: -33.423
bonds (distance) P-C4' energy: -31.874
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 5.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -712.771105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.771105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.928041 (E_RNA)
where:
Base-Base interactions energy: -497.515
where: short stacking energy: -209.805
Base-Backbone interact. energy: -0.445
local terms energy: -214.968752
where:
bonds (distance) C4'-P energy: -42.380
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -46.896
flat angles P-C4'-P energy: -31.733
tors. eta vs tors. theta energy: -58.365
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -684.294680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.830946 (E_RNA)
where:
Base-Base interactions energy: -482.778
where: short stacking energy: -183.798
Base-Backbone interact. energy: -0.435
local terms energy: -201.617986
where:
bonds (distance) C4'-P energy: -40.934
bonds (distance) P-C4' energy: -41.231
flat angles C4'-P-C4' energy: -39.076
flat angles P-C4'-P energy: -28.834
tors. eta vs tors. theta energy: -51.543
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -672.675282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.675282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.973119 (E_RNA)
where:
Base-Base interactions energy: -461.238
where: short stacking energy: -195.980
Base-Backbone interact. energy: 0.030
local terms energy: -211.765454
where:
bonds (distance) C4'-P energy: -39.777
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -39.443
flat angles P-C4'-P energy: -36.643
tors. eta vs tors. theta energy: -60.555
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -660.140947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.140947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.642777 (E_RNA)
where:
Base-Base interactions energy: -471.156
where: short stacking energy: -188.931
Base-Backbone interact. energy: -0.508
local terms energy: -188.978375
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -34.953
flat angles C4'-P-C4' energy: -48.046
flat angles P-C4'-P energy: -18.221
tors. eta vs tors. theta energy: -56.210
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -657.505308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.505308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.870578 (E_RNA)
where:
Base-Base interactions energy: -458.678
where: short stacking energy: -179.759
Base-Backbone interact. energy: -1.294
local terms energy: -197.898087
where:
bonds (distance) C4'-P energy: -36.928
bonds (distance) P-C4' energy: -38.943
flat angles C4'-P-C4' energy: -42.698
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -54.008
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -610.945925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.630541 (E_RNA)
where:
Base-Base interactions energy: -419.213
where: short stacking energy: -163.612
Base-Backbone interact. energy: 0.168
local terms energy: -192.585847
where:
bonds (distance) C4'-P energy: -37.736
bonds (distance) P-C4' energy: -39.861
flat angles C4'-P-C4' energy: -40.209
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -597.263057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.263057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.486584 (E_RNA)
where:
Base-Base interactions energy: -409.640
where: short stacking energy: -160.920
Base-Backbone interact. energy: -1.157
local terms energy: -188.690407
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -36.751
flat angles C4'-P-C4' energy: -41.777
flat angles P-C4'-P energy: -29.733
tors. eta vs tors. theta energy: -49.056
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -604.052198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.052198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.512873 (E_RNA)
where:
Base-Base interactions energy: -428.790
where: short stacking energy: -168.767
Base-Backbone interact. energy: -0.374
local terms energy: -175.348487
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -33.688
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -53.071
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: 9, replica: 5
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -551.381874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.869317 (E_RNA)
where:
Base-Base interactions energy: -384.107
where: short stacking energy: -156.984
Base-Backbone interact. energy: 2.047
local terms energy: -172.809739
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -41.969
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -477.167602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.167602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.241130 (E_RNA)
where:
Base-Base interactions energy: -325.307
where: short stacking energy: -134.069
Base-Backbone interact. energy: -0.991
local terms energy: -164.942975
where:
bonds (distance) C4'-P energy: -32.156
bonds (distance) P-C4' energy: -41.985
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -31.561
Dist. restrs. and SS energy: 14.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -713.007012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.007012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.288272 (E_RNA)
where:
Base-Base interactions energy: -495.493
where: short stacking energy: -188.659
Base-Backbone interact. energy: 5.112
local terms energy: -222.907381
where:
bonds (distance) C4'-P energy: -38.544
bonds (distance) P-C4' energy: -43.070
flat angles C4'-P-C4' energy: -43.625
flat angles P-C4'-P energy: -31.134
tors. eta vs tors. theta energy: -66.534
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: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -687.426649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.426649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.961550 (E_RNA)
where:
Base-Base interactions energy: -474.587
where: short stacking energy: -192.467
Base-Backbone interact. energy: 0.632
local terms energy: -214.006605
where:
bonds (distance) C4'-P energy: -40.481
bonds (distance) P-C4' energy: -41.308
flat angles C4'-P-C4' energy: -44.112
flat angles P-C4'-P energy: -31.083
tors. eta vs tors. theta energy: -57.022
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: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -676.224149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.224149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.516294 (E_RNA)
where:
Base-Base interactions energy: -464.900
where: short stacking energy: -186.579
Base-Backbone interact. energy: -0.400
local terms energy: -211.216491
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -40.164
flat angles C4'-P-C4' energy: -44.379
flat angles P-C4'-P energy: -33.065
tors. eta vs tors. theta energy: -60.182
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: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -661.530727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.530727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.302660 (E_RNA)
where:
Base-Base interactions energy: -449.396
where: short stacking energy: -187.465
Base-Backbone interact. energy: -0.908
local terms energy: -211.998072
where:
bonds (distance) C4'-P energy: -36.781
bonds (distance) P-C4' energy: -41.319
flat angles C4'-P-C4' energy: -42.849
flat angles P-C4'-P energy: -30.071
tors. eta vs tors. theta energy: -60.978
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: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -648.637999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.637999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.894427 (E_RNA)
where:
Base-Base interactions energy: -461.331
where: short stacking energy: -175.097
Base-Backbone interact. energy: -2.529
local terms energy: -185.034066
where:
bonds (distance) C4'-P energy: -34.036
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -36.991
flat angles P-C4'-P energy: -29.625
tors. eta vs tors. theta energy: -53.549
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: 2
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -613.264673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.128393 (E_RNA)
where:
Base-Base interactions energy: -420.090
where: short stacking energy: -174.723
Base-Backbone interact. energy: -1.810
local terms energy: -192.228098
where:
bonds (distance) C4'-P energy: -33.443
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -41.167
flat angles P-C4'-P energy: -29.244
tors. eta vs tors. theta energy: -55.625
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: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -617.516827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.516827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.693407 (E_RNA)
where:
Base-Base interactions energy: -433.694
where: short stacking energy: -187.735
Base-Backbone interact. energy: -0.160
local terms energy: -184.839755
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -42.956
flat angles P-C4'-P energy: -26.773
tors. eta vs tors. theta energy: -53.856
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: 8, replica: 4
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -582.846126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.836818 (E_RNA)
where:
Base-Base interactions energy: -397.126
where: short stacking energy: -153.573
Base-Backbone interact. energy: 0.823
local terms energy: -187.534720
where:
bonds (distance) C4'-P energy: -35.889
bonds (distance) P-C4' energy: -45.225
flat angles C4'-P-C4' energy: -38.439
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -49.250
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: 5
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -537.481962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.353523 (E_RNA)
where:
Base-Base interactions energy: -366.144
where: short stacking energy: -147.285
Base-Backbone interact. energy: 4.636
local terms energy: -178.845243
where:
bonds (distance) C4'-P energy: -33.448
bonds (distance) P-C4' energy: -37.804
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -28.193
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -454.879011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.879011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.801943 (E_RNA)
where:
Base-Base interactions energy: -313.396
where: short stacking energy: -127.651
Base-Backbone interact. energy: -0.438
local terms energy: -146.968183
where:
bonds (distance) C4'-P energy: -31.934
bonds (distance) P-C4' energy: -37.313
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -37.123
Dist. restrs. and SS energy: 5.923 (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: 173
Temperature: 0.900000
Total energy: -706.394052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.394052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.043161 (E_RNA)
where:
Base-Base interactions energy: -490.751
where: short stacking energy: -198.277
Base-Backbone interact. energy: -0.450
local terms energy: -215.841844
where:
bonds (distance) C4'-P energy: -43.226
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -47.532
flat angles P-C4'-P energy: -31.593
tors. eta vs tors. theta energy: -61.858
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: 2, replica: 10
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -685.148473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.148473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.069867 (E_RNA)
where:
Base-Base interactions energy: -467.558
where: short stacking energy: -189.253
Base-Backbone interact. energy: -1.479
local terms energy: -217.032506
where:
bonds (distance) C4'-P energy: -42.248
bonds (distance) P-C4' energy: -35.876
flat angles C4'-P-C4' energy: -47.510
flat angles P-C4'-P energy: -31.924
tors. eta vs tors. theta energy: -59.474
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -660.387049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.424102 (E_RNA)
where:
Base-Base interactions energy: -462.905
where: short stacking energy: -196.892
Base-Backbone interact. energy: -1.761
local terms energy: -196.758718
where:
bonds (distance) C4'-P energy: -34.617
bonds (distance) P-C4' energy: -38.780
flat angles C4'-P-C4' energy: -40.768
flat angles P-C4'-P energy: -29.333
tors. eta vs tors. theta energy: -53.260
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: 4, replica: 7
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -661.454166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.574467 (E_RNA)
where:
Base-Base interactions energy: -465.615
where: short stacking energy: -183.722
Base-Backbone interact. energy: -0.107
local terms energy: -195.852931
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -45.152
flat angles C4'-P-C4' energy: -40.119
flat angles P-C4'-P energy: -31.757
tors. eta vs tors. theta energy: -52.428
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: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -634.387366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.387366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.606693 (E_RNA)
where:
Base-Base interactions energy: -446.610
where: short stacking energy: -182.798
Base-Backbone interact. energy: -0.181
local terms energy: -188.816182
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -37.069
flat angles P-C4'-P energy: -29.350
tors. eta vs tors. theta energy: -56.229
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: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -633.970290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.970290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.517859 (E_RNA)
where:
Base-Base interactions energy: -427.278
where: short stacking energy: -181.689
Base-Backbone interact. energy: -0.391
local terms energy: -206.848798
where:
bonds (distance) C4'-P energy: -40.005
bonds (distance) P-C4' energy: -44.466
flat angles C4'-P-C4' energy: -37.453
flat angles P-C4'-P energy: -27.868
tors. eta vs tors. theta energy: -57.057
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: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -613.496851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.496851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.249004 (E_RNA)
where:
Base-Base interactions energy: -420.462
where: short stacking energy: -166.386
Base-Backbone interact. energy: -0.186
local terms energy: -193.600879
where:
bonds (distance) C4'-P energy: -35.372
bonds (distance) P-C4' energy: -37.331
flat angles C4'-P-C4' energy: -47.360
flat angles P-C4'-P energy: -29.552
tors. eta vs tors. theta energy: -43.985
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: 8, replica: 5
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -588.905255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.995182 (E_RNA)
where:
Base-Base interactions energy: -414.637
where: short stacking energy: -154.658
Base-Backbone interact. energy: -0.966
local terms energy: -174.392678
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -39.975
flat angles C4'-P-C4' energy: -36.646
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -44.517
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: 9, replica: 4
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -575.987998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.987998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.853967 (E_RNA)
where:
Base-Base interactions energy: -407.320
where: short stacking energy: -157.753
Base-Backbone interact. energy: 0.532
local terms energy: -171.066310
where:
bonds (distance) C4'-P energy: -29.639
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -39.793
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -50.811
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -515.208560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.208560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.782043 (E_RNA)
where:
Base-Base interactions energy: -358.924
where: short stacking energy: -133.737
Base-Backbone interact. energy: 1.535
local terms energy: -160.392681
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -41.118
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -28.653
tors. eta vs tors. theta energy: -33.306
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: 1, replica: 9
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -711.419057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.419057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.888863 (E_RNA)
where:
Base-Base interactions energy: -492.685
where: short stacking energy: -205.482
Base-Backbone interact. energy: -0.542
local terms energy: -218.662023
where:
bonds (distance) C4'-P energy: -41.218
bonds (distance) P-C4' energy: -36.159
flat angles C4'-P-C4' energy: -47.163
flat angles P-C4'-P energy: -35.248
tors. eta vs tors. theta energy: -58.875
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: 10
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -679.460777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.460777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.392125 (E_RNA)
where:
Base-Base interactions energy: -470.846
where: short stacking energy: -186.379
Base-Backbone interact. energy: -0.750
local terms energy: -208.795817
where:
bonds (distance) C4'-P energy: -39.644
bonds (distance) P-C4' energy: -41.729
flat angles C4'-P-C4' energy: -46.791
flat angles P-C4'-P energy: -28.746
tors. eta vs tors. theta energy: -51.885
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -666.627800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.627800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.332280 (E_RNA)
where:
Base-Base interactions energy: -449.001
where: short stacking energy: -194.457
Base-Backbone interact. energy: -1.314
local terms energy: -217.017407
where:
bonds (distance) C4'-P energy: -38.524
bonds (distance) P-C4' energy: -42.027
flat angles C4'-P-C4' energy: -45.923
flat angles P-C4'-P energy: -30.188
tors. eta vs tors. theta energy: -60.355
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -664.457391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.833984 (E_RNA)
where:
Base-Base interactions energy: -450.584
where: short stacking energy: -186.650
Base-Backbone interact. energy: 0.162
local terms energy: -214.411620
where:
bonds (distance) C4'-P energy: -42.133
bonds (distance) P-C4' energy: -36.137
flat angles C4'-P-C4' energy: -43.912
flat angles P-C4'-P energy: -28.946
tors. eta vs tors. theta energy: -63.284
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: 5, replica: 8
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -660.916918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.916918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.174049 (E_RNA)
where:
Base-Base interactions energy: -447.982
where: short stacking energy: -185.888
Base-Backbone interact. energy: -1.079
local terms energy: -212.112996
where:
bonds (distance) C4'-P energy: -36.667
bonds (distance) P-C4' energy: -40.740
flat angles C4'-P-C4' energy: -45.094
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -60.134
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: 2
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -629.546528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.546528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.723920 (E_RNA)
where:
Base-Base interactions energy: -435.274
where: short stacking energy: -171.445
Base-Backbone interact. energy: -1.018
local terms energy: -193.431906
where:
bonds (distance) C4'-P energy: -41.857
bonds (distance) P-C4' energy: -38.692
flat angles C4'-P-C4' energy: -38.017
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -52.723
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: 6
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -622.943297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.943297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.472835 (E_RNA)
where:
Base-Base interactions energy: -422.453
where: short stacking energy: -167.300
Base-Backbone interact. energy: -0.881
local terms energy: -200.138126
where:
bonds (distance) C4'-P energy: -37.324
bonds (distance) P-C4' energy: -42.777
flat angles C4'-P-C4' energy: -34.614
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -59.708
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: 5
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -573.031653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.031653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.585384 (E_RNA)
where:
Base-Base interactions energy: -401.421
where: short stacking energy: -163.148
Base-Backbone interact. energy: 1.665
local terms energy: -173.829538
where:
bonds (distance) C4'-P energy: -34.578
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -42.825
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: 4
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -564.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.903441 (E_RNA)
where:
Base-Base interactions energy: -391.533
where: short stacking energy: -158.782
Base-Backbone interact. energy: -0.167
local terms energy: -174.203539
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -36.762
flat angles C4'-P-C4' energy: -38.789
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -43.848
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -516.709070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.709070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.061641 (E_RNA)
where:
Base-Base interactions energy: -364.355
where: short stacking energy: -146.318
Base-Backbone interact. energy: -1.147
local terms energy: -153.559122
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -39.751
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: 1, replica: 9
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -707.334623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.334623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.590446 (E_RNA)
where:
Base-Base interactions energy: -487.907
where: short stacking energy: -196.824
Base-Backbone interact. energy: -0.638
local terms energy: -219.045543
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -39.728
flat angles C4'-P-C4' energy: -43.344
flat angles P-C4'-P energy: -32.790
tors. eta vs tors. theta energy: -61.440
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -685.177150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.177150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.284839 (E_RNA)
where:
Base-Base interactions energy: -465.499
where: short stacking energy: -190.490
Base-Backbone interact. energy: -1.637
local terms energy: -218.149369
where:
bonds (distance) C4'-P energy: -43.685
bonds (distance) P-C4' energy: -37.821
flat angles C4'-P-C4' energy: -43.018
flat angles P-C4'-P energy: -33.934
tors. eta vs tors. theta energy: -59.692
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: 3, replica: 1
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -666.663268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.663268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.898470 (E_RNA)
where:
Base-Base interactions energy: -465.772
where: short stacking energy: -185.218
Base-Backbone interact. energy: -0.631
local terms energy: -200.495356
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -38.238
flat angles C4'-P-C4' energy: -42.833
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -60.996
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -649.771555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.771555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.567624 (E_RNA)
where:
Base-Base interactions energy: -454.856
where: short stacking energy: -184.344
Base-Backbone interact. energy: -0.898
local terms energy: -194.813758
where:
bonds (distance) C4'-P energy: -38.491
bonds (distance) P-C4' energy: -42.105
flat angles C4'-P-C4' energy: -40.279
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -46.463
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: 5, replica: 8
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -637.409794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.409794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.717322 (E_RNA)
where:
Base-Base interactions energy: -449.159
where: short stacking energy: -178.452
Base-Backbone interact. energy: -0.675
local terms energy: -187.882732
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -37.971
flat angles C4'-P-C4' energy: -41.063
flat angles P-C4'-P energy: -29.452
tors. eta vs tors. theta energy: -52.900
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: 2
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -615.819702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.684078 (E_RNA)
where:
Base-Base interactions energy: -437.471
where: short stacking energy: -174.577
Base-Backbone interact. energy: -0.079
local terms energy: -179.135001
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -37.078
flat angles C4'-P-C4' energy: -37.645
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -45.101
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: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -615.522647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.522647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.045695 (E_RNA)
where:
Base-Base interactions energy: -435.768
where: short stacking energy: -173.083
Base-Backbone interact. energy: -0.503
local terms energy: -179.774257
where:
bonds (distance) C4'-P energy: -39.904
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -37.538
flat angles P-C4'-P energy: -27.553
tors. eta vs tors. theta energy: -51.537
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: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -601.541144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.541144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.413405 (E_RNA)
where:
Base-Base interactions energy: -416.906
where: short stacking energy: -167.592
Base-Backbone interact. energy: 0.283
local terms energy: -186.791076
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -43.211
flat angles C4'-P-C4' energy: -37.237
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -54.807
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -558.142295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.021066 (E_RNA)
where:
Base-Base interactions energy: -388.140
where: short stacking energy: -152.136
Base-Backbone interact. energy: -0.380
local terms energy: -171.500910
where:
bonds (distance) C4'-P energy: -26.212
bonds (distance) P-C4' energy: -39.038
flat angles C4'-P-C4' energy: -41.134
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -38.665
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -537.688075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.831989 (E_RNA)
where:
Base-Base interactions energy: -367.605
where: short stacking energy: -147.245
Base-Backbone interact. energy: -0.345
local terms energy: -173.882231
where:
bonds (distance) C4'-P energy: -39.955
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -35.068
flat angles P-C4'-P energy: -17.360
tors. eta vs tors. theta energy: -49.234
Dist. restrs. and SS energy: 4.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -710.715004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.482998 (E_RNA)
where:
Base-Base interactions energy: -485.387
where: short stacking energy: -206.109
Base-Backbone interact. energy: -0.615
local terms energy: -225.481313
where:
bonds (distance) C4'-P energy: -41.374
bonds (distance) P-C4' energy: -43.180
flat angles C4'-P-C4' energy: -47.409
flat angles P-C4'-P energy: -31.172
tors. eta vs tors. theta energy: -62.347
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: 2, replica: 9
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -686.842690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.239337 (E_RNA)
where:
Base-Base interactions energy: -483.346
where: short stacking energy: -203.933
Base-Backbone interact. energy: -1.676
local terms energy: -202.217024
where:
bonds (distance) C4'-P energy: -34.360
bonds (distance) P-C4' energy: -43.470
flat angles C4'-P-C4' energy: -38.540
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -58.022
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: 3, replica: 1
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -672.594133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.594133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.664375 (E_RNA)
where:
Base-Base interactions energy: -455.148
where: short stacking energy: -188.715
Base-Backbone interact. energy: -0.179
local terms energy: -218.336824
where:
bonds (distance) C4'-P energy: -42.252
bonds (distance) P-C4' energy: -37.669
flat angles C4'-P-C4' energy: -45.551
flat angles P-C4'-P energy: -35.679
tors. eta vs tors. theta energy: -57.185
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -659.781834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.781834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.870626 (E_RNA)
where:
Base-Base interactions energy: -460.702
where: short stacking energy: -186.124
Base-Backbone interact. energy: 0.176
local terms energy: -200.344449
where:
bonds (distance) C4'-P energy: -35.393
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -46.250
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -59.603
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: 5, replica: 2
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -654.734191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.734191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.275799 (E_RNA)
where:
Base-Base interactions energy: -463.860
where: short stacking energy: -178.147
Base-Backbone interact. energy: -0.626
local terms energy: -190.789596
where:
bonds (distance) C4'-P energy: -41.925
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -37.781
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -53.646
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: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -630.725283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.278677 (E_RNA)
where:
Base-Base interactions energy: -441.184
where: short stacking energy: -177.762
Base-Backbone interact. energy: -0.482
local terms energy: -189.612339
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -34.008
flat angles C4'-P-C4' energy: -40.789
flat angles P-C4'-P energy: -28.164
tors. eta vs tors. theta energy: -55.780
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -603.870774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.870774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.133863 (E_RNA)
where:
Base-Base interactions energy: -406.475
where: short stacking energy: -177.698
Base-Backbone interact. energy: -0.304
local terms energy: -198.354724
where:
bonds (distance) C4'-P energy: -33.534
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -43.401
flat angles P-C4'-P energy: -32.353
tors. eta vs tors. theta energy: -52.854
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: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -611.112728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.112728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.718245 (E_RNA)
where:
Base-Base interactions energy: -422.455
where: short stacking energy: -166.208
Base-Backbone interact. energy: -0.326
local terms energy: -188.937007
where:
bonds (distance) C4'-P energy: -38.036
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -29.331
tors. eta vs tors. theta energy: -54.810
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -512.758039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.758039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.300250 (E_RNA)
where:
Base-Base interactions energy: -366.120
where: short stacking energy: -150.805
Base-Backbone interact. energy: -0.552
local terms energy: -152.628652
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -36.231
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: -36.150
Dist. restrs. and SS energy: 6.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -559.008468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.743544 (E_RNA)
where:
Base-Base interactions energy: -391.096
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.576
local terms energy: -169.072011
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -39.561
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -43.382
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: 1, replica: 10
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -698.498094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.498094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.872451 (E_RNA)
where:
Base-Base interactions energy: -481.649
where: short stacking energy: -201.336
Base-Backbone interact. energy: -3.172
local terms energy: -214.052017
where:
bonds (distance) C4'-P energy: -32.784
bonds (distance) P-C4' energy: -41.793
flat angles C4'-P-C4' energy: -45.945
flat angles P-C4'-P energy: -34.414
tors. eta vs tors. theta energy: -59.115
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -676.645835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.645835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.965580 (E_RNA)
where:
Base-Base interactions energy: -472.534
where: short stacking energy: -201.458
Base-Backbone interact. energy: -0.540
local terms energy: -203.890918
where:
bonds (distance) C4'-P energy: -38.141
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -44.240
flat angles P-C4'-P energy: -36.757
tors. eta vs tors. theta energy: -55.656
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: 3, replica: 1
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -662.774469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.774469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.140026 (E_RNA)
where:
Base-Base interactions energy: -454.453
where: short stacking energy: -192.714
Base-Backbone interact. energy: -1.161
local terms energy: -207.526498
where:
bonds (distance) C4'-P energy: -33.931
bonds (distance) P-C4' energy: -42.286
flat angles C4'-P-C4' energy: -46.107
flat angles P-C4'-P energy: -31.200
tors. eta vs tors. theta energy: -54.003
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: 4, replica: 7
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -654.168089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.168089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.543419 (E_RNA)
where:
Base-Base interactions energy: -460.390
where: short stacking energy: -191.389
Base-Backbone interact. energy: -1.157
local terms energy: -193.996159
where:
bonds (distance) C4'-P energy: -35.893
bonds (distance) P-C4' energy: -38.515
flat angles C4'-P-C4' energy: -40.957
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -55.718
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -651.306874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.306874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.866211 (E_RNA)
where:
Base-Base interactions energy: -465.425
where: short stacking energy: -191.477
Base-Backbone interact. energy: -0.186
local terms energy: -186.254468
where:
bonds (distance) C4'-P energy: -34.611
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -38.420
flat angles P-C4'-P energy: -27.415
tors. eta vs tors. theta energy: -49.597
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: 6, replica: 8
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -647.653237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.653237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.121765 (E_RNA)
where:
Base-Base interactions energy: -452.358
where: short stacking energy: -185.714
Base-Backbone interact. energy: -0.828
local terms energy: -194.935468
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -40.922
flat angles P-C4'-P energy: -30.634
tors. eta vs tors. theta energy: -58.046
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: 7, replica: 4
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -607.660242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.660242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.141021 (E_RNA)
where:
Base-Base interactions energy: -409.198
where: short stacking energy: -170.523
Base-Backbone interact. energy: -0.061
local terms energy: -198.882092
where:
bonds (distance) C4'-P energy: -38.006
bonds (distance) P-C4' energy: -34.744
flat angles C4'-P-C4' energy: -43.059
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -54.143
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: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -605.493263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.493263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.125102 (E_RNA)
where:
Base-Base interactions energy: -417.756
where: short stacking energy: -161.206
Base-Backbone interact. energy: -0.637
local terms energy: -187.732223
where:
bonds (distance) C4'-P energy: -39.264
bonds (distance) P-C4' energy: -39.106
flat angles C4'-P-C4' energy: -41.245
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -510.418476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.394370 (E_RNA)
where:
Base-Base interactions energy: -347.871
where: short stacking energy: -149.363
Base-Backbone interact. energy: -0.233
local terms energy: -167.290075
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -47.675
Dist. restrs. and SS energy: 4.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -586.850388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.085960 (E_RNA)
where:
Base-Base interactions energy: -418.051
where: short stacking energy: -163.437
Base-Backbone interact. energy: -0.888
local terms energy: -169.146770
where:
bonds (distance) C4'-P energy: -34.386
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -40.645
flat angles P-C4'-P energy: -27.434
tors. eta vs tors. theta energy: -42.957
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -704.430381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.430381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.882794 (E_RNA)
where:
Base-Base interactions energy: -487.801
where: short stacking energy: -188.520
Base-Backbone interact. energy: -0.953
local terms energy: -216.129388
where:
bonds (distance) C4'-P energy: -43.464
bonds (distance) P-C4' energy: -42.607
flat angles C4'-P-C4' energy: -45.054
flat angles P-C4'-P energy: -33.399
tors. eta vs tors. theta energy: -51.605
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -695.142349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.142349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.362424 (E_RNA)
where:
Base-Base interactions energy: -484.797
where: short stacking energy: -188.721
Base-Backbone interact. energy: -0.548
local terms energy: -210.017562
where:
bonds (distance) C4'-P energy: -38.666
bonds (distance) P-C4' energy: -40.247
flat angles C4'-P-C4' energy: -39.970
flat angles P-C4'-P energy: -29.377
tors. eta vs tors. theta energy: -61.758
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: 1
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -672.252817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.252817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.424755 (E_RNA)
where:
Base-Base interactions energy: -458.946
where: short stacking energy: -194.097
Base-Backbone interact. energy: -0.101
local terms energy: -213.377319
where:
bonds (distance) C4'-P energy: -36.700
bonds (distance) P-C4' energy: -42.934
flat angles C4'-P-C4' energy: -41.687
flat angles P-C4'-P energy: -36.062
tors. eta vs tors. theta energy: -55.995
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: 7
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -655.350086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.350086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.253324 (E_RNA)
where:
Base-Base interactions energy: -453.960
where: short stacking energy: -196.729
Base-Backbone interact. energy: 0.266
local terms energy: -203.559562
where:
bonds (distance) C4'-P energy: -37.392
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -41.854
flat angles P-C4'-P energy: -32.187
tors. eta vs tors. theta energy: -53.810
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -623.394993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.394993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.045342 (E_RNA)
where:
Base-Base interactions energy: -437.043
where: short stacking energy: -182.733
Base-Backbone interact. energy: 1.300
local terms energy: -188.303030
where:
bonds (distance) C4'-P energy: -35.040
bonds (distance) P-C4' energy: -32.696
flat angles C4'-P-C4' energy: -36.984
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -56.103
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -633.494531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.494531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.158801 (E_RNA)
where:
Base-Base interactions energy: -446.067
where: short stacking energy: -180.206
Base-Backbone interact. energy: 0.462
local terms energy: -188.554390
where:
bonds (distance) C4'-P energy: -33.052
bonds (distance) P-C4' energy: -38.771
flat angles C4'-P-C4' energy: -37.683
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -51.731
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: 4
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -616.819449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.819449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.302403 (E_RNA)
where:
Base-Base interactions energy: -440.834
where: short stacking energy: -183.078
Base-Backbone interact. energy: -1.256
local terms energy: -175.212701
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -31.373
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -25.692
tors. eta vs tors. theta energy: -56.793
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: 6
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -613.837125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.548991 (E_RNA)
where:
Base-Base interactions energy: -423.728
where: short stacking energy: -176.722
Base-Backbone interact. energy: -0.812
local terms energy: -190.009286
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -38.613
flat angles C4'-P-C4' energy: -45.899
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -58.114
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: 9, replica: 5
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -542.296119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.296119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.819628 (E_RNA)
where:
Base-Base interactions energy: -378.031
where: short stacking energy: -144.214
Base-Backbone interact. energy: -1.104
local terms energy: -164.684323
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -36.616
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -39.797
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -475.650273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.650273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.833897 (E_RNA)
where:
Base-Base interactions energy: -345.052
where: short stacking energy: -138.135
Base-Backbone interact. energy: 1.514
local terms energy: -144.296019
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -42.393
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -34.233
Dist. restrs. and SS energy: 12.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -700.519191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.519191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.782093 (E_RNA)
where:
Base-Base interactions energy: -483.263
where: short stacking energy: -185.401
Base-Backbone interact. energy: -0.328
local terms energy: -217.191796
where:
bonds (distance) C4'-P energy: -42.533
bonds (distance) P-C4' energy: -44.488
flat angles C4'-P-C4' energy: -45.205
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: -52.571
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: 179
Temperature: 0.950000
Total energy: -697.268069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.268069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.667362 (E_RNA)
where:
Base-Base interactions energy: -484.512
where: short stacking energy: -200.924
Base-Backbone interact. energy: -0.073
local terms energy: -213.082855
where:
bonds (distance) C4'-P energy: -41.279
bonds (distance) P-C4' energy: -37.679
flat angles C4'-P-C4' energy: -41.795
flat angles P-C4'-P energy: -31.681
tors. eta vs tors. theta energy: -60.648
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: 3, replica: 1
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -681.805635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.805635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.911794 (E_RNA)
where:
Base-Base interactions energy: -470.322
where: short stacking energy: -185.476
Base-Backbone interact. energy: -0.611
local terms energy: -210.979003
where:
bonds (distance) C4'-P energy: -41.276
bonds (distance) P-C4' energy: -39.265
flat angles C4'-P-C4' energy: -44.644
flat angles P-C4'-P energy: -28.865
tors. eta vs tors. theta energy: -56.929
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: 7
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -650.472412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.472412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.172740 (E_RNA)
where:
Base-Base interactions energy: -448.787
where: short stacking energy: -177.706
Base-Backbone interact. energy: 3.121
local terms energy: -205.506101
where:
bonds (distance) C4'-P energy: -38.072
bonds (distance) P-C4' energy: -41.271
flat angles C4'-P-C4' energy: -41.810
flat angles P-C4'-P energy: -30.754
tors. eta vs tors. theta energy: -53.599
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -644.301281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.301281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.464758 (E_RNA)
where:
Base-Base interactions energy: -451.789
where: short stacking energy: -172.933
Base-Backbone interact. energy: -0.267
local terms energy: -192.408827
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -37.202
flat angles C4'-P-C4' energy: -40.611
flat angles P-C4'-P energy: -32.323
tors. eta vs tors. theta energy: -47.160
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: 6, replica: 2
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -636.139024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.139024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.950346 (E_RNA)
where:
Base-Base interactions energy: -458.884
where: short stacking energy: -193.582
Base-Backbone interact. energy: -0.976
local terms energy: -177.090237
where:
bonds (distance) C4'-P energy: -20.453
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -40.912
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -59.525
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -617.016400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.016400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.167417 (E_RNA)
where:
Base-Base interactions energy: -422.718
where: short stacking energy: -177.011
Base-Backbone interact. energy: -0.770
local terms energy: -194.679513
where:
bonds (distance) C4'-P energy: -35.219
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -45.454
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -58.388
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: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -610.796368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.796368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.463057 (E_RNA)
where:
Base-Base interactions energy: -434.651
where: short stacking energy: -179.502
Base-Backbone interact. energy: -0.632
local terms energy: -176.179728
where:
bonds (distance) C4'-P energy: -33.931
bonds (distance) P-C4' energy: -36.801
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -46.113
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -558.201915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.201915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.079330 (E_RNA)
where:
Base-Base interactions energy: -399.553
where: short stacking energy: -155.884
Base-Backbone interact. energy: -1.197
local terms energy: -158.329934
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -20.466
flat angles C4'-P-C4' energy: -41.769
flat angles P-C4'-P energy: -30.927
tors. eta vs tors. theta energy: -37.671
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: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -479.800354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.800354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.052204 (E_RNA)
where:
Base-Base interactions energy: -325.703
where: short stacking energy: -135.754
Base-Backbone interact. energy: 0.493
local terms energy: -159.841890
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -38.690
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -31.717
Dist. restrs. and SS energy: 5.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -701.550091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.550091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.715137 (E_RNA)
where:
Base-Base interactions energy: -486.204
where: short stacking energy: -199.017
Base-Backbone interact. energy: -0.871
local terms energy: -214.640109
where:
bonds (distance) C4'-P energy: -35.637
bonds (distance) P-C4' energy: -45.850
flat angles C4'-P-C4' energy: -44.095
flat angles P-C4'-P energy: -30.704
tors. eta vs tors. theta energy: -58.354
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: 2, replica: 10
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -700.478663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.478663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.947975 (E_RNA)
where:
Base-Base interactions energy: -488.491
where: short stacking energy: -188.063
Base-Backbone interact. energy: -0.779
local terms energy: -211.678050
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -43.210
flat angles C4'-P-C4' energy: -40.251
flat angles P-C4'-P energy: -29.458
tors. eta vs tors. theta energy: -61.833
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -675.785623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.785623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.210250 (E_RNA)
where:
Base-Base interactions energy: -473.749
where: short stacking energy: -198.487
Base-Backbone interact. energy: -0.349
local terms energy: -202.112121
where:
bonds (distance) C4'-P energy: -38.580
bonds (distance) P-C4' energy: -37.975
flat angles C4'-P-C4' energy: -39.673
flat angles P-C4'-P energy: -29.094
tors. eta vs tors. theta energy: -56.790
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: 7
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -639.750996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.085523 (E_RNA)
where:
Base-Base interactions energy: -443.622
where: short stacking energy: -166.634
Base-Backbone interact. energy: -0.354
local terms energy: -197.110174
where:
bonds (distance) C4'-P energy: -36.569
bonds (distance) P-C4' energy: -41.428
flat angles C4'-P-C4' energy: -40.466
flat angles P-C4'-P energy: -28.158
tors. eta vs tors. theta energy: -50.490
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -647.352835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.352835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.738836 (E_RNA)
where:
Base-Base interactions energy: -460.107
where: short stacking energy: -195.256
Base-Backbone interact. energy: -0.486
local terms energy: -187.145839
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -40.425
flat angles C4'-P-C4' energy: -36.608
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -60.370
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: 2
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -640.363927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.363927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.698515 (E_RNA)
where:
Base-Base interactions energy: -431.234
where: short stacking energy: -171.385
Base-Backbone interact. energy: -1.119
local terms energy: -208.345515
where:
bonds (distance) C4'-P energy: -38.654
bonds (distance) P-C4' energy: -42.341
flat angles C4'-P-C4' energy: -47.523
flat angles P-C4'-P energy: -29.328
tors. eta vs tors. theta energy: -50.499
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -626.408633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.408633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.127460 (E_RNA)
where:
Base-Base interactions energy: -434.850
where: short stacking energy: -175.013
Base-Backbone interact. energy: -0.606
local terms energy: -191.671633
where:
bonds (distance) C4'-P energy: -38.760
bonds (distance) P-C4' energy: -33.711
flat angles C4'-P-C4' energy: -36.770
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -53.798
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -604.799591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.799591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.547604 (E_RNA)
where:
Base-Base interactions energy: -425.551
where: short stacking energy: -172.709
Base-Backbone interact. energy: -0.667
local terms energy: -179.330022
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -33.618
flat angles C4'-P-C4' energy: -39.942
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -48.407
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: 9, replica: 5
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -559.846351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.846351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.779892 (E_RNA)
where:
Base-Base interactions energy: -391.327
where: short stacking energy: -153.736
Base-Backbone interact. energy: -1.011
local terms energy: -169.441584
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -36.591
flat angles C4'-P-C4' energy: -42.673
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -574.767120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.767120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.582637 (E_RNA)
where:
Base-Base interactions energy: -389.819
where: short stacking energy: -165.863
Base-Backbone interact. energy: -0.641
local terms energy: -186.121962
where:
bonds (distance) C4'-P energy: -32.510
bonds (distance) P-C4' energy: -37.841
flat angles C4'-P-C4' energy: -42.785
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -702.222534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.222534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.803879 (E_RNA)
where:
Base-Base interactions energy: -474.362
where: short stacking energy: -185.278
Base-Backbone interact. energy: 1.020
local terms energy: -229.462418
where:
bonds (distance) C4'-P energy: -44.905
bonds (distance) P-C4' energy: -44.868
flat angles C4'-P-C4' energy: -48.031
flat angles P-C4'-P energy: -28.373
tors. eta vs tors. theta energy: -63.285
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -689.060409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.060409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.273656 (E_RNA)
where:
Base-Base interactions energy: -487.314
where: short stacking energy: -190.408
Base-Backbone interact. energy: -0.712
local terms energy: -201.248017
where:
bonds (distance) C4'-P energy: -34.461
bonds (distance) P-C4' energy: -38.334
flat angles C4'-P-C4' energy: -41.247
flat angles P-C4'-P energy: -28.714
tors. eta vs tors. theta energy: -58.491
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: 1
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -669.058612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.058612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.102237 (E_RNA)
where:
Base-Base interactions energy: -473.411
where: short stacking energy: -190.322
Base-Backbone interact. energy: -1.415
local terms energy: -194.276396
where:
bonds (distance) C4'-P energy: -38.031
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -40.775
flat angles P-C4'-P energy: -28.149
tors. eta vs tors. theta energy: -57.243
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -657.101611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.292023 (E_RNA)
where:
Base-Base interactions energy: -458.969
where: short stacking energy: -190.646
Base-Backbone interact. energy: -1.205
local terms energy: -197.117404
where:
bonds (distance) C4'-P energy: -35.120
bonds (distance) P-C4' energy: -39.781
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -30.270
tors. eta vs tors. theta energy: -55.315
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: 181
Temperature: 1.100000
Total energy: -640.190097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.190097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.338690 (E_RNA)
where:
Base-Base interactions energy: -433.539
where: short stacking energy: -186.734
Base-Backbone interact. energy: 0.030
local terms energy: -207.830025
where:
bonds (distance) C4'-P energy: -36.891
bonds (distance) P-C4' energy: -42.811
flat angles C4'-P-C4' energy: -40.902
flat angles P-C4'-P energy: -28.083
tors. eta vs tors. theta energy: -59.143
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: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -619.161351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.161351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.021507 (E_RNA)
where:
Base-Base interactions energy: -442.998
where: short stacking energy: -181.624
Base-Backbone interact. energy: -0.259
local terms energy: -176.763795
where:
bonds (distance) C4'-P energy: -35.552
bonds (distance) P-C4' energy: -32.310
flat angles C4'-P-C4' energy: -37.241
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -49.773
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: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -624.268497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.268497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.671579 (E_RNA)
where:
Base-Base interactions energy: -440.230
where: short stacking energy: -179.933
Base-Backbone interact. energy: -2.794
local terms energy: -181.647499
where:
bonds (distance) C4'-P energy: -36.814
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -29.176
tors. eta vs tors. theta energy: -56.867
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: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -591.046737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.046737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.626838 (E_RNA)
where:
Base-Base interactions energy: -413.918
where: short stacking energy: -172.854
Base-Backbone interact. energy: 0.516
local terms energy: -178.224804
where:
bonds (distance) C4'-P energy: -36.883
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -36.296
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -50.753
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: 9, replica: 5
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -584.072162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.072162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.540907 (E_RNA)
where:
Base-Base interactions energy: -407.334
where: short stacking energy: -157.289
Base-Backbone interact. energy: -0.365
local terms energy: -176.842068
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -39.276
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -52.513
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: 10, replica: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -570.933881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.933881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.468482 (E_RNA)
where:
Base-Base interactions energy: -390.076
where: short stacking energy: -172.997
Base-Backbone interact. energy: -0.064
local terms energy: -182.328475
where:
bonds (distance) C4'-P energy: -31.416
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -39.223
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -53.711
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: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -706.172382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.172382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.453151 (E_RNA)
where:
Base-Base interactions energy: -487.138
where: short stacking energy: -189.264
Base-Backbone interact. energy: -0.589
local terms energy: -218.726015
where:
bonds (distance) C4'-P energy: -40.333
bonds (distance) P-C4' energy: -40.769
flat angles C4'-P-C4' energy: -47.017
flat angles P-C4'-P energy: -30.237
tors. eta vs tors. theta energy: -60.370
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: 2, replica: 10
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -680.465831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.233702 (E_RNA)
where:
Base-Base interactions energy: -473.939
where: short stacking energy: -208.061
Base-Backbone interact. energy: -0.382
local terms energy: -206.912265
where:
bonds (distance) C4'-P energy: -42.240
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -44.271
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -63.155
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -669.132995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.132995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.101440 (E_RNA)
where:
Base-Base interactions energy: -471.845
where: short stacking energy: -186.136
Base-Backbone interact. energy: -1.363
local terms energy: -196.894124
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -36.945
flat angles C4'-P-C4' energy: -43.869
flat angles P-C4'-P energy: -30.206
tors. eta vs tors. theta energy: -53.671
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: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -651.938699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.938699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.812783 (E_RNA)
where:
Base-Base interactions energy: -460.320
where: short stacking energy: -198.688
Base-Backbone interact. energy: -0.660
local terms energy: -191.832482
where:
bonds (distance) C4'-P energy: -43.354
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -38.361
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -56.533
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -641.200374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.200374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.461410 (E_RNA)
where:
Base-Base interactions energy: -435.477
where: short stacking energy: -176.473
Base-Backbone interact. energy: -0.164
local terms energy: -205.821207
where:
bonds (distance) C4'-P energy: -38.891
bonds (distance) P-C4' energy: -40.806
flat angles C4'-P-C4' energy: -43.082
flat angles P-C4'-P energy: -30.414
tors. eta vs tors. theta energy: -52.629
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: 6, replica: 7
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -637.912097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.912097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.839994 (E_RNA)
where:
Base-Base interactions energy: -446.642
where: short stacking energy: -178.437
Base-Backbone interact. energy: 1.113
local terms energy: -193.310754
where:
bonds (distance) C4'-P energy: -44.439
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -43.709
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -52.728
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: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -610.579322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.579322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.537783 (E_RNA)
where:
Base-Base interactions energy: -424.579
where: short stacking energy: -160.745
Base-Backbone interact. energy: -0.106
local terms energy: -186.853132
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -35.727
flat angles C4'-P-C4' energy: -39.318
flat angles P-C4'-P energy: -30.249
tors. eta vs tors. theta energy: -51.747
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -607.268644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.268644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.685707 (E_RNA)
where:
Base-Base interactions energy: -432.929
where: short stacking energy: -171.390
Base-Backbone interact. energy: 0.806
local terms energy: -175.562879
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -40.958
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -49.776
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: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -557.012462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.012462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.831880 (E_RNA)
where:
Base-Base interactions energy: -409.436
where: short stacking energy: -162.084
Base-Backbone interact. energy: -0.732
local terms energy: -147.664688
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -39.425
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: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -562.577080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.145316 (E_RNA)
where:
Base-Base interactions energy: -400.115
where: short stacking energy: -159.121
Base-Backbone interact. energy: 2.458
local terms energy: -165.488745
where:
bonds (distance) C4'-P energy: -33.746
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -45.073
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: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -699.966974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.966974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.358587 (E_RNA)
where:
Base-Base interactions energy: -498.268
where: short stacking energy: -207.574
Base-Backbone interact. energy: -0.058
local terms energy: -202.032030
where:
bonds (distance) C4'-P energy: -36.916
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -65.054
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: 8
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -683.395192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.395192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.898673 (E_RNA)
where:
Base-Base interactions energy: -463.028
where: short stacking energy: -191.385
Base-Backbone interact. energy: -1.067
local terms energy: -219.803685
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -40.201
flat angles C4'-P-C4' energy: -48.634
flat angles P-C4'-P energy: -35.899
tors. eta vs tors. theta energy: -64.285
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: 10
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -673.251758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.251758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.053280 (E_RNA)
where:
Base-Base interactions energy: -471.266
where: short stacking energy: -198.722
Base-Backbone interact. energy: 1.458
local terms energy: -204.245340
where:
bonds (distance) C4'-P energy: -42.509
bonds (distance) P-C4' energy: -36.725
flat angles C4'-P-C4' energy: -38.391
flat angles P-C4'-P energy: -29.839
tors. eta vs tors. theta energy: -56.782
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -667.269299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.269299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.765894 (E_RNA)
where:
Base-Base interactions energy: -466.584
where: short stacking energy: -176.949
Base-Backbone interact. energy: -0.845
local terms energy: -200.337415
where:
bonds (distance) C4'-P energy: -40.948
bonds (distance) P-C4' energy: -36.907
flat angles C4'-P-C4' energy: -39.287
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -60.165
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: 5, replica: 1
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -627.800431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.800431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.424309 (E_RNA)
where:
Base-Base interactions energy: -423.138
where: short stacking energy: -182.472
Base-Backbone interact. energy: -1.627
local terms energy: -203.658865
where:
bonds (distance) C4'-P energy: -34.780
bonds (distance) P-C4' energy: -41.112
flat angles C4'-P-C4' energy: -42.632
flat angles P-C4'-P energy: -31.429
tors. eta vs tors. theta energy: -53.705
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: 7
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -635.665845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.665845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.240567 (E_RNA)
where:
Base-Base interactions energy: -442.486
where: short stacking energy: -191.020
Base-Backbone interact. energy: -0.995
local terms energy: -194.759393
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -38.498
flat angles C4'-P-C4' energy: -40.921
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -55.576
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -603.528263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.252680 (E_RNA)
where:
Base-Base interactions energy: -426.566
where: short stacking energy: -170.935
Base-Backbone interact. energy: -0.501
local terms energy: -177.185623
where:
bonds (distance) C4'-P energy: -35.178
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -36.674
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -582.227160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.227160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.296151 (E_RNA)
where:
Base-Base interactions energy: -399.385
where: short stacking energy: -153.308
Base-Backbone interact. energy: -1.345
local terms energy: -182.566526
where:
bonds (distance) C4'-P energy: -29.416
bonds (distance) P-C4' energy: -35.303
flat angles C4'-P-C4' energy: -41.598
flat angles P-C4'-P energy: -29.426
tors. eta vs tors. theta energy: -46.823
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: 2
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -588.703935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.147425 (E_RNA)
where:
Base-Base interactions energy: -413.826
where: short stacking energy: -168.887
Base-Backbone interact. energy: -0.094
local terms energy: -175.227330
where:
bonds (distance) C4'-P energy: -28.158
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -36.041
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -49.927
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: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -581.479262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.479262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.800797 (E_RNA)
where:
Base-Base interactions energy: -419.670
where: short stacking energy: -156.659
Base-Backbone interact. energy: -0.790
local terms energy: -161.340828
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -23.962
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -49.630
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: 1, replica: 9
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -701.785183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.785183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.970790 (E_RNA)
where:
Base-Base interactions energy: -490.330
where: short stacking energy: -192.344
Base-Backbone interact. energy: 0.135
local terms energy: -211.776407
where:
bonds (distance) C4'-P energy: -34.797
bonds (distance) P-C4' energy: -43.411
flat angles C4'-P-C4' energy: -45.711
flat angles P-C4'-P energy: -29.635
tors. eta vs tors. theta energy: -58.222
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: 8
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -675.680691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.680691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.883942 (E_RNA)
where:
Base-Base interactions energy: -467.001
where: short stacking energy: -193.878
Base-Backbone interact. energy: -0.312
local terms energy: -208.571077
where:
bonds (distance) C4'-P energy: -36.030
bonds (distance) P-C4' energy: -39.593
flat angles C4'-P-C4' energy: -43.940
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -60.725
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: 3, replica: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -674.733532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.170837 (E_RNA)
where:
Base-Base interactions energy: -464.227
where: short stacking energy: -190.198
Base-Backbone interact. energy: -1.449
local terms energy: -209.494322
where:
bonds (distance) C4'-P energy: -46.189
bonds (distance) P-C4' energy: -36.616
flat angles C4'-P-C4' energy: -42.123
flat angles P-C4'-P energy: -31.795
tors. eta vs tors. theta energy: -52.772
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: 6
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -657.787463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.787463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.412480 (E_RNA)
where:
Base-Base interactions energy: -457.339
where: short stacking energy: -184.260
Base-Backbone interact. energy: -0.098
local terms energy: -200.974728
where:
bonds (distance) C4'-P energy: -34.466
bonds (distance) P-C4' energy: -35.339
flat angles C4'-P-C4' energy: -46.685
flat angles P-C4'-P energy: -31.186
tors. eta vs tors. theta energy: -53.298
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: 5, replica: 7
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -641.240850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.240850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.019482 (E_RNA)
where:
Base-Base interactions energy: -453.019
where: short stacking energy: -174.502
Base-Backbone interact. energy: -0.705
local terms energy: -188.295380
where:
bonds (distance) C4'-P energy: -40.564
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -41.417
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -54.013
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -619.327186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.327186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.273531 (E_RNA)
where:
Base-Base interactions energy: -434.498
where: short stacking energy: -152.292
Base-Backbone interact. energy: -0.943
local terms energy: -184.832519
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -40.795
flat angles C4'-P-C4' energy: -41.362
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -50.445
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: 7, replica: 3
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -596.525450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.763926 (E_RNA)
where:
Base-Base interactions energy: -432.032
where: short stacking energy: -171.363
Base-Backbone interact. energy: -0.469
local terms energy: -164.263351
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -45.940
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: 8, replica: 4
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -578.580046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.580046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.176323 (E_RNA)
where:
Base-Base interactions energy: -411.266
where: short stacking energy: -170.092
Base-Backbone interact. energy: -0.120
local terms energy: -167.790476
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -49.950
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: 5
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -573.168416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.168416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.662685 (E_RNA)
where:
Base-Base interactions energy: -388.550
where: short stacking energy: -165.010
Base-Backbone interact. energy: -0.461
local terms energy: -185.652237
where:
bonds (distance) C4'-P energy: -39.546
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -42.076
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -49.912
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: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -571.757700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.757700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.999925 (E_RNA)
where:
Base-Base interactions energy: -397.627
where: short stacking energy: -170.137
Base-Backbone interact. energy: -0.194
local terms energy: -175.179194
where:
bonds (distance) C4'-P energy: -33.417
bonds (distance) P-C4' energy: -35.673
flat angles C4'-P-C4' energy: -34.468
flat angles P-C4'-P energy: -19.110
tors. eta vs tors. theta energy: -52.511
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: 1, replica: 9
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -706.860819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.860819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.371142 (E_RNA)
where:
Base-Base interactions energy: -490.910
where: short stacking energy: -195.973
Base-Backbone interact. energy: -0.812
local terms energy: -215.649135
where:
bonds (distance) C4'-P energy: -40.316
bonds (distance) P-C4' energy: -42.551
flat angles C4'-P-C4' energy: -44.279
flat angles P-C4'-P energy: -29.751
tors. eta vs tors. theta energy: -58.753
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: 8
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -675.265648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.265648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.469403 (E_RNA)
where:
Base-Base interactions energy: -474.879
where: short stacking energy: -202.073
Base-Backbone interact. energy: -0.153
local terms energy: -200.437116
where:
bonds (distance) C4'-P energy: -35.198
bonds (distance) P-C4' energy: -36.611
flat angles C4'-P-C4' energy: -39.195
flat angles P-C4'-P energy: -30.909
tors. eta vs tors. theta energy: -58.524
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -679.179307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.179307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.924675 (E_RNA)
where:
Base-Base interactions energy: -470.186
where: short stacking energy: -201.447
Base-Backbone interact. energy: -0.744
local terms energy: -208.994071
where:
bonds (distance) C4'-P energy: -38.759
bonds (distance) P-C4' energy: -37.740
flat angles C4'-P-C4' energy: -42.029
flat angles P-C4'-P energy: -28.277
tors. eta vs tors. theta energy: -62.188
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -654.926421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.926421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.260705 (E_RNA)
where:
Base-Base interactions energy: -466.936
where: short stacking energy: -181.074
Base-Backbone interact. energy: -0.075
local terms energy: -188.250043
where:
bonds (distance) C4'-P energy: -37.800
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -45.482
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -52.448
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -637.463775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.463775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.282530 (E_RNA)
where:
Base-Base interactions energy: -445.720
where: short stacking energy: -174.559
Base-Backbone interact. energy: -0.587
local terms energy: -191.975533
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -34.794
flat angles C4'-P-C4' energy: -41.308
flat angles P-C4'-P energy: -29.175
tors. eta vs tors. theta energy: -54.529
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -606.084049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.084049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.797501 (E_RNA)
where:
Base-Base interactions energy: -440.631
where: short stacking energy: -166.943
Base-Backbone interact. energy: -2.227
local terms energy: -163.939918
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -40.210
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -49.732
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: 7, replica: 3
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -613.037830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.169689 (E_RNA)
where:
Base-Base interactions energy: -427.304
where: short stacking energy: -171.105
Base-Backbone interact. energy: 0.094
local terms energy: -186.959951
where:
bonds (distance) C4'-P energy: -41.987
bonds (distance) P-C4' energy: -38.395
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -28.450
tors. eta vs tors. theta energy: -46.034
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -598.895003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.895003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.565909 (E_RNA)
where:
Base-Base interactions energy: -424.644
where: short stacking energy: -169.212
Base-Backbone interact. energy: -0.055
local terms energy: -175.866886
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -35.963
flat angles C4'-P-C4' energy: -37.582
flat angles P-C4'-P energy: -25.553
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -578.308253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.308253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.909925 (E_RNA)
where:
Base-Base interactions energy: -399.559
where: short stacking energy: -163.878
Base-Backbone interact. energy: 0.071
local terms energy: -180.421886
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -43.672
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -51.569
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -553.541213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.541213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.822590 (E_RNA)
where:
Base-Base interactions energy: -389.991
where: short stacking energy: -152.066
Base-Backbone interact. energy: -0.489
local terms energy: -164.342102
where:
bonds (distance) C4'-P energy: -34.201
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -35.849
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -42.442
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: 1, replica: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -688.232483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.814551 (E_RNA)
where:
Base-Base interactions energy: -474.055
where: short stacking energy: -196.040
Base-Backbone interact. energy: -0.329
local terms energy: -214.430334
where:
bonds (distance) C4'-P energy: -42.753
bonds (distance) P-C4' energy: -35.016
flat angles C4'-P-C4' energy: -45.365
flat angles P-C4'-P energy: -30.675
tors. eta vs tors. theta energy: -60.621
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -669.032920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.156497 (E_RNA)
where:
Base-Base interactions energy: -464.697
where: short stacking energy: -192.668
Base-Backbone interact. energy: -0.324
local terms energy: -204.135970
where:
bonds (distance) C4'-P energy: -37.783
bonds (distance) P-C4' energy: -36.204
flat angles C4'-P-C4' energy: -43.385
flat angles P-C4'-P energy: -32.363
tors. eta vs tors. theta energy: -54.401
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: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -690.464177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.464177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.722772 (E_RNA)
where:
Base-Base interactions energy: -487.304
where: short stacking energy: -192.237
Base-Backbone interact. energy: -0.928
local terms energy: -202.490364
where:
bonds (distance) C4'-P energy: -38.829
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -42.890
flat angles P-C4'-P energy: -26.106
tors. eta vs tors. theta energy: -62.641
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: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -660.191950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.552392 (E_RNA)
where:
Base-Base interactions energy: -469.059
where: short stacking energy: -178.673
Base-Backbone interact. energy: -0.111
local terms energy: -191.382973
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -36.335
flat angles C4'-P-C4' energy: -40.853
flat angles P-C4'-P energy: -26.065
tors. eta vs tors. theta energy: -57.913
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -638.278137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.598699 (E_RNA)
where:
Base-Base interactions energy: -441.673
where: short stacking energy: -177.488
Base-Backbone interact. energy: -1.719
local terms energy: -196.207186
where:
bonds (distance) C4'-P energy: -36.521
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -37.795
flat angles P-C4'-P energy: -29.849
tors. eta vs tors. theta energy: -55.329
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -637.406064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.406064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.350374 (E_RNA)
where:
Base-Base interactions energy: -447.188
where: short stacking energy: -177.756
Base-Backbone interact. energy: -0.661
local terms energy: -190.501554
where:
bonds (distance) C4'-P energy: -35.833
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -54.574
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -627.104781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.104781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.591580 (E_RNA)
where:
Base-Base interactions energy: -433.061
where: short stacking energy: -177.411
Base-Backbone interact. energy: 2.426
local terms energy: -196.956600
where:
bonds (distance) C4'-P energy: -36.635
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -39.668
flat angles P-C4'-P energy: -29.892
tors. eta vs tors. theta energy: -59.235
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -570.798456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.076802 (E_RNA)
where:
Base-Base interactions energy: -407.497
where: short stacking energy: -152.118
Base-Backbone interact. energy: -2.352
local terms energy: -161.227962
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -45.446
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: 9, replica: 4
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -585.134923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.134923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.767913 (E_RNA)
where:
Base-Base interactions energy: -393.640
where: short stacking energy: -158.495
Base-Backbone interact. energy: -0.297
local terms energy: -192.831385
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -32.315
flat angles C4'-P-C4' energy: -46.550
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -58.301
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: 10, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -555.776091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.776091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.546471 (E_RNA)
where:
Base-Base interactions energy: -399.896
where: short stacking energy: -168.533
Base-Backbone interact. energy: -0.383
local terms energy: -156.267132
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -39.550
flat angles P-C4'-P energy: -17.746
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -696.012517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.172829 (E_RNA)
where:
Base-Base interactions energy: -483.769
where: short stacking energy: -199.998
Base-Backbone interact. energy: -1.152
local terms energy: -211.251224
where:
bonds (distance) C4'-P energy: -41.353
bonds (distance) P-C4' energy: -38.910
flat angles C4'-P-C4' energy: -42.865
flat angles P-C4'-P energy: -27.571
tors. eta vs tors. theta energy: -60.552
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -682.966291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.966291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.079231 (E_RNA)
where:
Base-Base interactions energy: -466.818
where: short stacking energy: -195.304
Base-Backbone interact. energy: -0.086
local terms energy: -216.174828
where:
bonds (distance) C4'-P energy: -41.929
bonds (distance) P-C4' energy: -42.978
flat angles C4'-P-C4' energy: -41.133
flat angles P-C4'-P energy: -30.980
tors. eta vs tors. theta energy: -59.154
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -668.976369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.976369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.210370 (E_RNA)
where:
Base-Base interactions energy: -467.500
where: short stacking energy: -191.368
Base-Backbone interact. energy: 0.625
local terms energy: -202.335588
where:
bonds (distance) C4'-P energy: -35.725
bonds (distance) P-C4' energy: -37.858
flat angles C4'-P-C4' energy: -36.185
flat angles P-C4'-P energy: -29.113
tors. eta vs tors. theta energy: -63.455
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: 7
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -652.509824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.509824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.243637 (E_RNA)
where:
Base-Base interactions energy: -462.627
where: short stacking energy: -191.499
Base-Backbone interact. energy: -1.518
local terms energy: -189.098811
where:
bonds (distance) C4'-P energy: -35.791
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -39.537
flat angles P-C4'-P energy: -30.070
tors. eta vs tors. theta energy: -55.375
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -646.056800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.056800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.437484 (E_RNA)
where:
Base-Base interactions energy: -454.786
where: short stacking energy: -184.332
Base-Backbone interact. energy: -0.293
local terms energy: -191.358431
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -34.979
flat angles C4'-P-C4' energy: -38.296
flat angles P-C4'-P energy: -31.904
tors. eta vs tors. theta energy: -57.553
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: 6, replica: 5
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -651.540791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.540791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.483393 (E_RNA)
where:
Base-Base interactions energy: -447.836
where: short stacking energy: -188.608
Base-Backbone interact. energy: -0.510
local terms energy: -204.137829
where:
bonds (distance) C4'-P energy: -34.474
bonds (distance) P-C4' energy: -36.147
flat angles C4'-P-C4' energy: -44.249
flat angles P-C4'-P energy: -29.637
tors. eta vs tors. theta energy: -59.631
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: 1
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -632.549293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.243356 (E_RNA)
where:
Base-Base interactions energy: -451.997
where: short stacking energy: -178.300
Base-Backbone interact. energy: 0.974
local terms energy: -182.220386
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -33.481
flat angles C4'-P-C4' energy: -41.781
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -52.882
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: 8, replica: 4
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -607.598915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.598915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.330664 (E_RNA)
where:
Base-Base interactions energy: -424.051
where: short stacking energy: -180.938
Base-Backbone interact. energy: -0.383
local terms energy: -183.896659
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -35.298
flat angles C4'-P-C4' energy: -41.147
flat angles P-C4'-P energy: -32.001
tors. eta vs tors. theta energy: -49.668
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: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -585.021692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.021692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.628085 (E_RNA)
where:
Base-Base interactions energy: -413.438
where: short stacking energy: -164.728
Base-Backbone interact. energy: -0.963
local terms energy: -171.226387
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -53.292
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: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -555.180068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.180068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.039050 (E_RNA)
where:
Base-Base interactions energy: -398.705
where: short stacking energy: -155.919
Base-Backbone interact. energy: -0.503
local terms energy: -156.830794
where:
bonds (distance) C4'-P energy: -33.651
bonds (distance) P-C4' energy: -21.825
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -48.121
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: 1, replica: 9
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -705.655007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.655007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.605467 (E_RNA)
where:
Base-Base interactions energy: -490.095
where: short stacking energy: -198.993
Base-Backbone interact. energy: 0.529
local terms energy: -217.039294
where:
bonds (distance) C4'-P energy: -44.781
bonds (distance) P-C4' energy: -41.187
flat angles C4'-P-C4' energy: -42.390
flat angles P-C4'-P energy: -32.511
tors. eta vs tors. theta energy: -56.170
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: 8
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -677.146854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.146854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.013088 (E_RNA)
where:
Base-Base interactions energy: -454.719
where: short stacking energy: -201.837
Base-Backbone interact. energy: 0.197
local terms energy: -223.490758
where:
bonds (distance) C4'-P energy: -45.024
bonds (distance) P-C4' energy: -39.926
flat angles C4'-P-C4' energy: -45.577
flat angles P-C4'-P energy: -26.671
tors. eta vs tors. theta energy: -66.293
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: 3, replica: 7
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -667.587364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.587364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.808242 (E_RNA)
where:
Base-Base interactions energy: -462.438
where: short stacking energy: -197.421
Base-Backbone interact. energy: -0.937
local terms energy: -205.433187
where:
bonds (distance) C4'-P energy: -38.900
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -42.151
flat angles P-C4'-P energy: -31.962
tors. eta vs tors. theta energy: -59.990
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: 4, replica: 10
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -664.764549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.764549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.345373 (E_RNA)
where:
Base-Base interactions energy: -456.441
where: short stacking energy: -189.913
Base-Backbone interact. energy: -0.981
local terms energy: -207.923662
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -44.077
flat angles C4'-P-C4' energy: -47.340
flat angles P-C4'-P energy: -29.835
tors. eta vs tors. theta energy: -58.542
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -644.780138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.780138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.993621 (E_RNA)
where:
Base-Base interactions energy: -436.828
where: short stacking energy: -177.052
Base-Backbone interact. energy: -0.354
local terms energy: -207.811699
where:
bonds (distance) C4'-P energy: -42.321
bonds (distance) P-C4' energy: -40.330
flat angles C4'-P-C4' energy: -46.224
flat angles P-C4'-P energy: -31.271
tors. eta vs tors. theta energy: -47.665
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: 6, replica: 5
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -624.856085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.856085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.724129 (E_RNA)
where:
Base-Base interactions energy: -433.988
where: short stacking energy: -164.509
Base-Backbone interact. energy: -0.255
local terms energy: -191.481230
where:
bonds (distance) C4'-P energy: -37.741
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -44.637
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -51.812
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -628.225286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.225286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.991661 (E_RNA)
where:
Base-Base interactions energy: -439.812
where: short stacking energy: -183.071
Base-Backbone interact. energy: -0.985
local terms energy: -188.194130
where:
bonds (distance) C4'-P energy: -31.061
bonds (distance) P-C4' energy: -36.619
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -59.553
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: 8, replica: 4
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -608.373219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.967508 (E_RNA)
where:
Base-Base interactions energy: -434.535
where: short stacking energy: -179.668
Base-Backbone interact. energy: -0.459
local terms energy: -173.973220
where:
bonds (distance) C4'-P energy: -33.504
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -36.216
flat angles P-C4'-P energy: -18.526
tors. eta vs tors. theta energy: -51.672
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -576.124996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.124996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.225141 (E_RNA)
where:
Base-Base interactions energy: -395.500
where: short stacking energy: -169.181
Base-Backbone interact. energy: -0.462
local terms energy: -181.262620
where:
bonds (distance) C4'-P energy: -33.809
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -57.167
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: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -541.165795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.165795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.966794 (E_RNA)
where:
Base-Base interactions energy: -370.445
where: short stacking energy: -150.862
Base-Backbone interact. energy: -1.043
local terms energy: -170.478570
where:
bonds (distance) C4'-P energy: -34.717
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -38.752
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -45.843
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: 9
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -704.269282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.269282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.528900 (E_RNA)
where:
Base-Base interactions energy: -498.532
where: short stacking energy: -196.150
Base-Backbone interact. energy: -0.836
local terms energy: -205.161304
where:
bonds (distance) C4'-P energy: -38.853
bonds (distance) P-C4' energy: -35.562
flat angles C4'-P-C4' energy: -39.390
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -56.919
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: 8
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -683.103307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.103307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.448151 (E_RNA)
where:
Base-Base interactions energy: -454.675
where: short stacking energy: -204.477
Base-Backbone interact. energy: -0.167
local terms energy: -229.605935
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -45.287
flat angles C4'-P-C4' energy: -48.934
flat angles P-C4'-P energy: -32.464
tors. eta vs tors. theta energy: -65.759
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -670.640117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.640117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.833914 (E_RNA)
where:
Base-Base interactions energy: -466.367
where: short stacking energy: -189.242
Base-Backbone interact. energy: -0.346
local terms energy: -204.120678
where:
bonds (distance) C4'-P energy: -37.781
bonds (distance) P-C4' energy: -39.573
flat angles C4'-P-C4' energy: -41.675
flat angles P-C4'-P energy: -33.655
tors. eta vs tors. theta energy: -51.436
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: 4, replica: 10
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -669.866996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.866996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.365298 (E_RNA)
where:
Base-Base interactions energy: -457.425
where: short stacking energy: -187.083
Base-Backbone interact. energy: -0.271
local terms energy: -212.668813
where:
bonds (distance) C4'-P energy: -45.088
bonds (distance) P-C4' energy: -36.813
flat angles C4'-P-C4' energy: -42.208
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -63.149
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -629.018077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.018077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.548719 (E_RNA)
where:
Base-Base interactions energy: -451.811
where: short stacking energy: -187.594
Base-Backbone interact. energy: 1.887
local terms energy: -179.625027
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -39.098
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -52.892
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: 5
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -626.041246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.041246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.207817 (E_RNA)
where:
Base-Base interactions energy: -438.388
where: short stacking energy: -174.028
Base-Backbone interact. energy: -0.979
local terms energy: -187.840143
where:
bonds (distance) C4'-P energy: -36.733
bonds (distance) P-C4' energy: -24.921
flat angles C4'-P-C4' energy: -41.066
flat angles P-C4'-P energy: -27.283
tors. eta vs tors. theta energy: -57.837
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: 7, replica: 1
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -583.259980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.259980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.989054 (E_RNA)
where:
Base-Base interactions energy: -392.848
where: short stacking energy: -164.266
Base-Backbone interact. energy: 0.857
local terms energy: -192.998143
where:
bonds (distance) C4'-P energy: -38.016
bonds (distance) P-C4' energy: -35.825
flat angles C4'-P-C4' energy: -40.712
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -52.378
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: 8, replica: 4
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -597.251500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.253295 (E_RNA)
where:
Base-Base interactions energy: -432.589
where: short stacking energy: -174.596
Base-Backbone interact. energy: -0.829
local terms energy: -164.835955
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -51.630
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -577.811657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.811657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.475578 (E_RNA)
where:
Base-Base interactions energy: -415.579
where: short stacking energy: -166.074
Base-Backbone interact. energy: -1.646
local terms energy: -161.250447
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -39.470
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -46.267
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: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -567.701977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.701977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.697065 (E_RNA)
where:
Base-Base interactions energy: -381.410
where: short stacking energy: -156.001
Base-Backbone interact. energy: -1.327
local terms energy: -185.960054
where:
bonds (distance) C4'-P energy: -37.595
bonds (distance) P-C4' energy: -37.936
flat angles C4'-P-C4' energy: -38.223
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -50.789
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: 1, replica: 8
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -691.436975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.436975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.857142 (E_RNA)
where:
Base-Base interactions energy: -471.071
where: short stacking energy: -206.386
Base-Backbone interact. energy: -1.166
local terms energy: -219.620230
where:
bonds (distance) C4'-P energy: -40.733
bonds (distance) P-C4' energy: -40.923
flat angles C4'-P-C4' energy: -44.075
flat angles P-C4'-P energy: -32.358
tors. eta vs tors. theta energy: -61.531
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: 190
Temperature: 0.950000
Total energy: -699.624171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.624171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.978286 (E_RNA)
where:
Base-Base interactions energy: -483.081
where: short stacking energy: -187.755
Base-Backbone interact. energy: -0.819
local terms energy: -216.078051
where:
bonds (distance) C4'-P energy: -42.414
bonds (distance) P-C4' energy: -39.735
flat angles C4'-P-C4' energy: -40.292
flat angles P-C4'-P energy: -31.579
tors. eta vs tors. theta energy: -62.058
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: 3, replica: 10
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -679.288949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.288949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.519649 (E_RNA)
where:
Base-Base interactions energy: -466.298
where: short stacking energy: -190.030
Base-Backbone interact. energy: 2.922
local terms energy: -216.144551
where:
bonds (distance) C4'-P energy: -40.639
bonds (distance) P-C4' energy: -42.850
flat angles C4'-P-C4' energy: -46.907
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -58.692
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: 7
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -680.782274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.782274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.438568 (E_RNA)
where:
Base-Base interactions energy: -473.237
where: short stacking energy: -190.889
Base-Backbone interact. energy: -0.488
local terms energy: -207.712948
where:
bonds (distance) C4'-P energy: -34.060
bonds (distance) P-C4' energy: -41.605
flat angles C4'-P-C4' energy: -41.510
flat angles P-C4'-P energy: -33.382
tors. eta vs tors. theta energy: -57.157
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -652.633797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.633797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.797563 (E_RNA)
where:
Base-Base interactions energy: -462.705
where: short stacking energy: -185.209
Base-Backbone interact. energy: -3.057
local terms energy: -188.035531
where:
bonds (distance) C4'-P energy: -37.148
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -38.806
flat angles P-C4'-P energy: -28.920
tors. eta vs tors. theta energy: -51.608
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -624.074373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.074373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.334573 (E_RNA)
where:
Base-Base interactions energy: -430.604
where: short stacking energy: -179.316
Base-Backbone interact. energy: 1.446
local terms energy: -195.176938
where:
bonds (distance) C4'-P energy: -39.761
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -40.505
flat angles P-C4'-P energy: -28.435
tors. eta vs tors. theta energy: -54.319
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: 190
Temperature: 1.200000
Total energy: -598.302290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.302290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.793566 (E_RNA)
where:
Base-Base interactions energy: -409.022
where: short stacking energy: -174.599
Base-Backbone interact. energy: -0.512
local terms energy: -190.259724
where:
bonds (distance) C4'-P energy: -37.338
bonds (distance) P-C4' energy: -37.982
flat angles C4'-P-C4' energy: -42.127
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -52.449
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -595.783630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.783630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.112019 (E_RNA)
where:
Base-Base interactions energy: -424.285
where: short stacking energy: -168.176
Base-Backbone interact. energy: 0.660
local terms energy: -173.487464
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -37.144
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -58.554
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: 9, replica: 3
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -553.256500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.256500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.128509 (E_RNA)
where:
Base-Base interactions energy: -395.480
where: short stacking energy: -163.781
Base-Backbone interact. energy: 1.898
local terms energy: -161.546521
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -51.458
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -565.279667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.279667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.236138 (E_RNA)
where:
Base-Base interactions energy: -405.554
where: short stacking energy: -168.657
Base-Backbone interact. energy: -1.352
local terms energy: -159.330578
where:
bonds (distance) C4'-P energy: -25.474
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -42.334
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -42.969
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -685.693306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.693306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.934413 (E_RNA)
where:
Base-Base interactions energy: -468.677
where: short stacking energy: -198.474
Base-Backbone interact. energy: -0.711
local terms energy: -216.545798
where:
bonds (distance) C4'-P energy: -40.846
bonds (distance) P-C4' energy: -46.704
flat angles C4'-P-C4' energy: -42.906
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -61.317
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: 191
Temperature: 0.950000
Total energy: -684.374353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.374353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.927368 (E_RNA)
where:
Base-Base interactions energy: -467.503
where: short stacking energy: -184.700
Base-Backbone interact. energy: -0.329
local terms energy: -217.096048
where:
bonds (distance) C4'-P energy: -40.813
bonds (distance) P-C4' energy: -43.168
flat angles C4'-P-C4' energy: -45.370
flat angles P-C4'-P energy: -28.745
tors. eta vs tors. theta energy: -59.000
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -696.771883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.771883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.362973 (E_RNA)
where:
Base-Base interactions energy: -481.704
where: short stacking energy: -191.902
Base-Backbone interact. energy: -1.886
local terms energy: -213.772937
where:
bonds (distance) C4'-P energy: -38.267
bonds (distance) P-C4' energy: -42.261
flat angles C4'-P-C4' energy: -41.883
flat angles P-C4'-P energy: -29.869
tors. eta vs tors. theta energy: -61.494
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -679.902321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.902321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.309483 (E_RNA)
where:
Base-Base interactions energy: -482.550
where: short stacking energy: -194.581
Base-Backbone interact. energy: -1.085
local terms energy: -196.674351
where:
bonds (distance) C4'-P energy: -38.780
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -42.844
flat angles P-C4'-P energy: -28.650
tors. eta vs tors. theta energy: -54.747
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: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -621.349709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.349709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.038873 (E_RNA)
where:
Base-Base interactions energy: -439.356
where: short stacking energy: -186.297
Base-Backbone interact. energy: 0.593
local terms energy: -183.276156
where:
bonds (distance) C4'-P energy: -34.819
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -40.599
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -54.906
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -631.447249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.447249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.904067 (E_RNA)
where:
Base-Base interactions energy: -441.284
where: short stacking energy: -174.122
Base-Backbone interact. energy: -1.149
local terms energy: -189.470493
where:
bonds (distance) C4'-P energy: -34.215
bonds (distance) P-C4' energy: -38.337
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -53.988
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: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -627.444200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.444200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.882466 (E_RNA)
where:
Base-Base interactions energy: -442.859
where: short stacking energy: -188.535
Base-Backbone interact. energy: -0.676
local terms energy: -184.348170
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -39.274
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -58.686
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: 8, replica: 1
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -586.599146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.599146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.941012 (E_RNA)
where:
Base-Base interactions energy: -411.031
where: short stacking energy: -156.835
Base-Backbone interact. energy: -0.748
local terms energy: -176.162527
where:
bonds (distance) C4'-P energy: -32.876
bonds (distance) P-C4' energy: -38.246
flat angles C4'-P-C4' energy: -33.760
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -580.903203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.903203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.918730 (E_RNA)
where:
Base-Base interactions energy: -417.250
where: short stacking energy: -155.214
Base-Backbone interact. energy: -0.763
local terms energy: -163.905126
where:
bonds (distance) C4'-P energy: -31.840
bonds (distance) P-C4' energy: -35.821
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -39.707
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: 10, replica: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -567.079604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.079604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.488163 (E_RNA)
where:
Base-Base interactions energy: -406.250
where: short stacking energy: -176.543
Base-Backbone interact. energy: -0.929
local terms energy: -161.309832
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -36.700
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -45.750
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: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -713.920943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.920943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.145732 (E_RNA)
where:
Base-Base interactions energy: -493.812
where: short stacking energy: -198.031
Base-Backbone interact. energy: -0.949
local terms energy: -219.384547
where:
bonds (distance) C4'-P energy: -38.141
bonds (distance) P-C4' energy: -43.710
flat angles C4'-P-C4' energy: -47.032
flat angles P-C4'-P energy: -30.144
tors. eta vs tors. theta energy: -60.358
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -665.760494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.760494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.396350 (E_RNA)
where:
Base-Base interactions energy: -452.771
where: short stacking energy: -186.017
Base-Backbone interact. energy: -0.756
local terms energy: -212.868754
where:
bonds (distance) C4'-P energy: -40.596
bonds (distance) P-C4' energy: -41.048
flat angles C4'-P-C4' energy: -45.492
flat angles P-C4'-P energy: -29.862
tors. eta vs tors. theta energy: -55.871
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -682.687731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.687731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.042512 (E_RNA)
where:
Base-Base interactions energy: -476.110
where: short stacking energy: -170.732
Base-Backbone interact. energy: -0.641
local terms energy: -206.290942
where:
bonds (distance) C4'-P energy: -36.765
bonds (distance) P-C4' energy: -36.443
flat angles C4'-P-C4' energy: -50.169
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -54.887
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: 4, replica: 10
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -662.027927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.226599 (E_RNA)
where:
Base-Base interactions energy: -466.958
where: short stacking energy: -194.981
Base-Backbone interact. energy: -0.195
local terms energy: -195.073544
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -39.837
flat angles C4'-P-C4' energy: -44.371
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -57.420
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: 7
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -637.547051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.547051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.841658 (E_RNA)
where:
Base-Base interactions energy: -446.380
where: short stacking energy: -180.050
Base-Backbone interact. energy: 0.063
local terms energy: -192.524751
where:
bonds (distance) C4'-P energy: -37.644
bonds (distance) P-C4' energy: -39.797
flat angles C4'-P-C4' energy: -46.310
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -47.776
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: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -633.457983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.457983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.762237 (E_RNA)
where:
Base-Base interactions energy: -445.584
where: short stacking energy: -170.438
Base-Backbone interact. energy: -1.018
local terms energy: -187.160648
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -37.762
flat angles C4'-P-C4' energy: -39.030
flat angles P-C4'-P energy: -31.315
tors. eta vs tors. theta energy: -51.095
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: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -631.271078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.801212 (E_RNA)
where:
Base-Base interactions energy: -435.158
where: short stacking energy: -183.294
Base-Backbone interact. energy: -1.437
local terms energy: -195.206385
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -38.967
flat angles C4'-P-C4' energy: -43.981
flat angles P-C4'-P energy: -34.995
tors. eta vs tors. theta energy: -57.564
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: 1
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -609.766814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.766814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.368584 (E_RNA)
where:
Base-Base interactions energy: -417.641
where: short stacking energy: -170.485
Base-Backbone interact. energy: -1.949
local terms energy: -190.778705
where:
bonds (distance) C4'-P energy: -37.384
bonds (distance) P-C4' energy: -41.388
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -26.193
tors. eta vs tors. theta energy: -53.010
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: 2
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -586.454396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.454396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.889236 (E_RNA)
where:
Base-Base interactions energy: -421.461
where: short stacking energy: -170.287
Base-Backbone interact. energy: -0.791
local terms energy: -164.636940
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -52.011
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: 10, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -526.746291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.746291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.247745 (E_RNA)
where:
Base-Base interactions energy: -361.991
where: short stacking energy: -140.629
Base-Backbone interact. energy: -0.297
local terms energy: -167.959947
where:
bonds (distance) C4'-P energy: -30.977
bonds (distance) P-C4' energy: -37.050
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -27.172
tors. eta vs tors. theta energy: -39.157
Dist. restrs. and SS energy: 3.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -710.598955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.598955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.753748 (E_RNA)
where:
Base-Base interactions energy: -501.036
where: short stacking energy: -201.797
Base-Backbone interact. energy: -0.012
local terms energy: -209.705497
where:
bonds (distance) C4'-P energy: -40.103
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -46.476
flat angles P-C4'-P energy: -28.041
tors. eta vs tors. theta energy: -64.200
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: 2, replica: 8
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -664.648244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.648244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.458719 (E_RNA)
where:
Base-Base interactions energy: -448.606
where: short stacking energy: -182.172
Base-Backbone interact. energy: -0.680
local terms energy: -216.172259
where:
bonds (distance) C4'-P energy: -42.264
bonds (distance) P-C4' energy: -42.205
flat angles C4'-P-C4' energy: -43.636
flat angles P-C4'-P energy: -32.957
tors. eta vs tors. theta energy: -55.111
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: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -676.048417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.048417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.562193 (E_RNA)
where:
Base-Base interactions energy: -482.185
where: short stacking energy: -183.167
Base-Backbone interact. energy: -0.731
local terms energy: -193.646046
where:
bonds (distance) C4'-P energy: -35.891
bonds (distance) P-C4' energy: -38.336
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -30.178
tors. eta vs tors. theta energy: -55.376
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: 7
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -640.658403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.658403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.231956 (E_RNA)
where:
Base-Base interactions energy: -440.971
where: short stacking energy: -180.472
Base-Backbone interact. energy: -1.950
local terms energy: -198.310967
where:
bonds (distance) C4'-P energy: -39.308
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -38.687
flat angles P-C4'-P energy: -31.648
tors. eta vs tors. theta energy: -60.750
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: 193
Temperature: 1.100000
Total energy: -661.412556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.412556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.286945 (E_RNA)
where:
Base-Base interactions energy: -456.870
where: short stacking energy: -190.788
Base-Backbone interact. energy: 1.195
local terms energy: -206.611399
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -43.965
flat angles C4'-P-C4' energy: -42.641
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -59.809
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: 6
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -647.649752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.649752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.153436 (E_RNA)
where:
Base-Base interactions energy: -448.536
where: short stacking energy: -179.615
Base-Backbone interact. energy: 0.350
local terms energy: -199.967358
where:
bonds (distance) C4'-P energy: -30.934
bonds (distance) P-C4' energy: -38.638
flat angles C4'-P-C4' energy: -40.679
flat angles P-C4'-P energy: -31.893
tors. eta vs tors. theta energy: -57.823
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: 4
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -620.739576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.739576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.043180 (E_RNA)
where:
Base-Base interactions energy: -434.597
where: short stacking energy: -169.874
Base-Backbone interact. energy: 0.445
local terms energy: -186.891193
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -39.806
flat angles C4'-P-C4' energy: -40.352
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -52.091
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: 8, replica: 1
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -593.179372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.179372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.401120 (E_RNA)
where:
Base-Base interactions energy: -406.561
where: short stacking energy: -167.462
Base-Backbone interact. energy: -1.495
local terms energy: -186.344766
where:
bonds (distance) C4'-P energy: -32.602
bonds (distance) P-C4' energy: -35.106
flat angles C4'-P-C4' energy: -40.779
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -54.867
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -606.154998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.154998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.836389 (E_RNA)
where:
Base-Base interactions energy: -423.961
where: short stacking energy: -175.064
Base-Backbone interact. energy: 0.047
local terms energy: -182.922878
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -35.715
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -55.609
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: 10, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -553.763861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.763861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.183599 (E_RNA)
where:
Base-Base interactions energy: -401.843
where: short stacking energy: -156.082
Base-Backbone interact. energy: -0.468
local terms energy: -151.872353
where:
bonds (distance) C4'-P energy: -33.476
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -37.836
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -38.985
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: 1, replica: 9
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -713.279935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.279935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.594138 (E_RNA)
where:
Base-Base interactions energy: -491.961
where: short stacking energy: -193.232
Base-Backbone interact. energy: -0.551
local terms energy: -221.081412
where:
bonds (distance) C4'-P energy: -38.511
bonds (distance) P-C4' energy: -38.234
flat angles C4'-P-C4' energy: -47.880
flat angles P-C4'-P energy: -36.169
tors. eta vs tors. theta energy: -60.287
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: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -670.896093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.254240 (E_RNA)
where:
Base-Base interactions energy: -455.585
where: short stacking energy: -182.335
Base-Backbone interact. energy: -0.825
local terms energy: -214.844779
where:
bonds (distance) C4'-P energy: -43.332
bonds (distance) P-C4' energy: -40.007
flat angles C4'-P-C4' energy: -42.650
flat angles P-C4'-P energy: -32.367
tors. eta vs tors. theta energy: -56.489
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -685.082072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.082072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.653548 (E_RNA)
where:
Base-Base interactions energy: -472.841
where: short stacking energy: -187.662
Base-Backbone interact. energy: -0.974
local terms energy: -211.839070
where:
bonds (distance) C4'-P energy: -38.818
bonds (distance) P-C4' energy: -43.015
flat angles C4'-P-C4' energy: -43.925
flat angles P-C4'-P energy: -31.988
tors. eta vs tors. theta energy: -54.092
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: 7
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -655.375744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.375744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.970499 (E_RNA)
where:
Base-Base interactions energy: -446.953
where: short stacking energy: -184.603
Base-Backbone interact. energy: -1.950
local terms energy: -207.067760
where:
bonds (distance) C4'-P energy: -35.623
bonds (distance) P-C4' energy: -43.227
flat angles C4'-P-C4' energy: -44.481
flat angles P-C4'-P energy: -34.722
tors. eta vs tors. theta energy: -49.015
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: 10
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -661.242169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.242169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.719027 (E_RNA)
where:
Base-Base interactions energy: -446.900
where: short stacking energy: -182.283
Base-Backbone interact. energy: -1.078
local terms energy: -213.740709
where:
bonds (distance) C4'-P energy: -40.073
bonds (distance) P-C4' energy: -42.734
flat angles C4'-P-C4' energy: -37.175
flat angles P-C4'-P energy: -33.860
tors. eta vs tors. theta energy: -59.898
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: 6, replica: 6
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -626.917186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.917186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.216461 (E_RNA)
where:
Base-Base interactions energy: -444.042
where: short stacking energy: -177.185
Base-Backbone interact. energy: -0.203
local terms energy: -182.971150
where:
bonds (distance) C4'-P energy: -31.204
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -43.132
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -53.253
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: 1
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -609.509508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.509508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.161028 (E_RNA)
where:
Base-Base interactions energy: -424.542
where: short stacking energy: -168.444
Base-Backbone interact. energy: 0.557
local terms energy: -186.175716
where:
bonds (distance) C4'-P energy: -40.567
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -56.115
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: 8, replica: 4
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -606.280676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.280676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.959019 (E_RNA)
where:
Base-Base interactions energy: -429.107
where: short stacking energy: -161.716
Base-Backbone interact. energy: -0.566
local terms energy: -177.286308
where:
bonds (distance) C4'-P energy: -34.547
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -40.347
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -51.220
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: 3
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -562.404769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.404769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.583897 (E_RNA)
where:
Base-Base interactions energy: -400.549
where: short stacking energy: -150.681
Base-Backbone interact. energy: 0.955
local terms energy: -163.989979
where:
bonds (distance) C4'-P energy: -38.059
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -40.828
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -573.771489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.771489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.814316 (E_RNA)
where:
Base-Base interactions energy: -406.493
where: short stacking energy: -169.500
Base-Backbone interact. energy: -0.916
local terms energy: -167.404928
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -34.040
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -49.672
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: 9
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -708.587787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.587787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.205631 (E_RNA)
where:
Base-Base interactions energy: -489.468
where: short stacking energy: -190.997
Base-Backbone interact. energy: -1.266
local terms energy: -218.471741
where:
bonds (distance) C4'-P energy: -37.451
bonds (distance) P-C4' energy: -43.678
flat angles C4'-P-C4' energy: -44.863
flat angles P-C4'-P energy: -30.556
tors. eta vs tors. theta energy: -61.922
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: 2, replica: 8
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -679.811804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.811804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.980274 (E_RNA)
where:
Base-Base interactions energy: -470.678
where: short stacking energy: -201.234
Base-Backbone interact. energy: -0.011
local terms energy: -209.291361
where:
bonds (distance) C4'-P energy: -43.896
bonds (distance) P-C4' energy: -38.014
flat angles C4'-P-C4' energy: -43.258
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -60.448
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: 5
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -672.662325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.662325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.397069 (E_RNA)
where:
Base-Base interactions energy: -464.195
where: short stacking energy: -186.706
Base-Backbone interact. energy: -0.576
local terms energy: -208.626231
where:
bonds (distance) C4'-P energy: -41.098
bonds (distance) P-C4' energy: -40.670
flat angles C4'-P-C4' energy: -40.523
flat angles P-C4'-P energy: -35.062
tors. eta vs tors. theta energy: -51.274
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: 4, replica: 7
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -656.743483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.743483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.447323 (E_RNA)
where:
Base-Base interactions energy: -460.997
where: short stacking energy: -197.212
Base-Backbone interact. energy: 0.698
local terms energy: -197.147979
where:
bonds (distance) C4'-P energy: -39.491
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -40.613
flat angles P-C4'-P energy: -28.476
tors. eta vs tors. theta energy: -52.959
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: 5, replica: 10
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -642.183709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.183709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.500568 (E_RNA)
where:
Base-Base interactions energy: -447.007
where: short stacking energy: -174.257
Base-Backbone interact. energy: 0.571
local terms energy: -196.064507
where:
bonds (distance) C4'-P energy: -36.875
bonds (distance) P-C4' energy: -36.030
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -29.954
tors. eta vs tors. theta energy: -57.535
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: 195
Temperature: 1.150000
Total energy: -636.444145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.444145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.428161 (E_RNA)
where:
Base-Base interactions energy: -442.410
where: short stacking energy: -170.940
Base-Backbone interact. energy: -1.667
local terms energy: -193.350377
where:
bonds (distance) C4'-P energy: -34.835
bonds (distance) P-C4' energy: -34.254
flat angles C4'-P-C4' energy: -44.866
flat angles P-C4'-P energy: -29.465
tors. eta vs tors. theta energy: -49.931
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: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -624.567688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.567688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.626479 (E_RNA)
where:
Base-Base interactions energy: -430.890
where: short stacking energy: -184.196
Base-Backbone interact. energy: -1.008
local terms energy: -193.729118
where:
bonds (distance) C4'-P energy: -39.149
bonds (distance) P-C4' energy: -35.441
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -28.667
tors. eta vs tors. theta energy: -56.546
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -594.631717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.631717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.049556 (E_RNA)
where:
Base-Base interactions energy: -420.818
where: short stacking energy: -157.447
Base-Backbone interact. energy: -0.333
local terms energy: -173.898196
where:
bonds (distance) C4'-P energy: -40.755
bonds (distance) P-C4' energy: -37.396
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -46.137
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: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -563.576295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.576295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.415724 (E_RNA)
where:
Base-Base interactions energy: -394.454
where: short stacking energy: -155.439
Base-Backbone interact. energy: -0.378
local terms energy: -169.582935
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -37.495
flat angles C4'-P-C4' energy: -38.045
flat angles P-C4'-P energy: -23.606
tors. eta vs tors. theta energy: -39.443
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: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -572.210951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.210951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.865087 (E_RNA)
where:
Base-Base interactions energy: -397.011
where: short stacking energy: -164.460
Base-Backbone interact. energy: -0.660
local terms energy: -179.193871
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -32.900
flat angles C4'-P-C4' energy: -40.104
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -54.763
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -706.298679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.298679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.577593 (E_RNA)
where:
Base-Base interactions energy: -492.647
where: short stacking energy: -200.059
Base-Backbone interact. energy: -0.655
local terms energy: -213.276092
where:
bonds (distance) C4'-P energy: -35.678
bonds (distance) P-C4' energy: -44.163
flat angles C4'-P-C4' energy: -42.575
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -63.774
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: 2, replica: 8
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -684.038099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.429663 (E_RNA)
where:
Base-Base interactions energy: -467.080
where: short stacking energy: -196.860
Base-Backbone interact. energy: -1.373
local terms energy: -215.977018
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -42.813
flat angles C4'-P-C4' energy: -48.522
flat angles P-C4'-P energy: -28.684
tors. eta vs tors. theta energy: -58.676
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: 7
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -654.626869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.626869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.280997 (E_RNA)
where:
Base-Base interactions energy: -465.894
where: short stacking energy: -174.445
Base-Backbone interact. energy: -1.294
local terms energy: -188.092872
where:
bonds (distance) C4'-P energy: -36.368
bonds (distance) P-C4' energy: -38.019
flat angles C4'-P-C4' energy: -40.050
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -51.858
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: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -677.251693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.604441 (E_RNA)
where:
Base-Base interactions energy: -467.506
where: short stacking energy: -185.498
Base-Backbone interact. energy: -0.857
local terms energy: -209.242349
where:
bonds (distance) C4'-P energy: -40.054
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -44.716
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -51.256
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -622.822104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.822104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.372299 (E_RNA)
where:
Base-Base interactions energy: -422.713
where: short stacking energy: -167.367
Base-Backbone interact. energy: -0.688
local terms energy: -200.971427
where:
bonds (distance) C4'-P energy: -39.047
bonds (distance) P-C4' energy: -40.863
flat angles C4'-P-C4' energy: -42.535
flat angles P-C4'-P energy: -31.319
tors. eta vs tors. theta energy: -47.207
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -625.434643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.434643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.002401 (E_RNA)
where:
Base-Base interactions energy: -439.231
where: short stacking energy: -179.693
Base-Backbone interact. energy: -0.862
local terms energy: -185.909330
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -40.282
flat angles C4'-P-C4' energy: -38.822
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -50.027
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: 196
Temperature: 1.200000
Total energy: -613.119314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.119314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.828713 (E_RNA)
where:
Base-Base interactions energy: -415.343
where: short stacking energy: -171.147
Base-Backbone interact. energy: -0.910
local terms energy: -197.575679
where:
bonds (distance) C4'-P energy: -33.101
bonds (distance) P-C4' energy: -34.030
flat angles C4'-P-C4' energy: -46.617
flat angles P-C4'-P energy: -30.572
tors. eta vs tors. theta energy: -53.256
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: 6
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -612.884414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.162080 (E_RNA)
where:
Base-Base interactions energy: -432.463
where: short stacking energy: -175.546
Base-Backbone interact. energy: 0.051
local terms energy: -180.750547
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -39.860
flat angles C4'-P-C4' energy: -40.205
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -55.287
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: 9, replica: 2
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -579.357820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.357820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.608654 (E_RNA)
where:
Base-Base interactions energy: -389.381
where: short stacking energy: -154.345
Base-Backbone interact. energy: -1.210
local terms energy: -191.017621
where:
bonds (distance) C4'-P energy: -34.006
bonds (distance) P-C4' energy: -39.259
flat angles C4'-P-C4' energy: -38.948
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -52.892
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: 10, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -551.092142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.321672 (E_RNA)
where:
Base-Base interactions energy: -385.573
where: short stacking energy: -168.147
Base-Backbone interact. energy: -0.385
local terms energy: -167.363264
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -35.060
flat angles C4'-P-C4' energy: -40.050
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -711.875059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.378156 (E_RNA)
where:
Base-Base interactions energy: -497.779
where: short stacking energy: -187.705
Base-Backbone interact. energy: -0.211
local terms energy: -214.388842
where:
bonds (distance) C4'-P energy: -40.018
bonds (distance) P-C4' energy: -34.247
flat angles C4'-P-C4' energy: -47.828
flat angles P-C4'-P energy: -29.656
tors. eta vs tors. theta energy: -62.640
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -707.949482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.949482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.157654 (E_RNA)
where:
Base-Base interactions energy: -492.243
where: short stacking energy: -184.288
Base-Backbone interact. energy: -0.377
local terms energy: -215.537141
where:
bonds (distance) C4'-P energy: -37.495
bonds (distance) P-C4' energy: -43.451
flat angles C4'-P-C4' energy: -47.392
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -62.161
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -673.505080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.505080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.094675 (E_RNA)
where:
Base-Base interactions energy: -473.030
where: short stacking energy: -200.283
Base-Backbone interact. energy: -0.490
local terms energy: -200.574348
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -35.382
flat angles C4'-P-C4' energy: -43.728
flat angles P-C4'-P energy: -27.979
tors. eta vs tors. theta energy: -58.511
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: 1
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -650.616696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.616696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.463836 (E_RNA)
where:
Base-Base interactions energy: -453.030
where: short stacking energy: -177.575
Base-Backbone interact. energy: -1.202
local terms energy: -197.231674
where:
bonds (distance) C4'-P energy: -34.480
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -45.410
flat angles P-C4'-P energy: -31.606
tors. eta vs tors. theta energy: -49.480
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: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -673.727398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.727398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.742272 (E_RNA)
where:
Base-Base interactions energy: -484.043
where: short stacking energy: -188.424
Base-Backbone interact. energy: -1.013
local terms energy: -188.686549
where:
bonds (distance) C4'-P energy: -33.771
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -39.721
flat angles P-C4'-P energy: -33.548
tors. eta vs tors. theta energy: -53.997
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -619.725648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.725648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.208968 (E_RNA)
where:
Base-Base interactions energy: -431.542
where: short stacking energy: -175.150
Base-Backbone interact. energy: -1.602
local terms energy: -187.065479
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -38.013
flat angles C4'-P-C4' energy: -42.478
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -52.733
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: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -613.905523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.905523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.432793 (E_RNA)
where:
Base-Base interactions energy: -417.602
where: short stacking energy: -170.106
Base-Backbone interact. energy: -0.349
local terms energy: -197.481511
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -38.926
flat angles C4'-P-C4' energy: -40.650
flat angles P-C4'-P energy: -29.535
tors. eta vs tors. theta energy: -55.349
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: 8, replica: 2
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -567.387559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.387559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.252811 (E_RNA)
where:
Base-Base interactions energy: -401.095
where: short stacking energy: -152.422
Base-Backbone interact. energy: -0.437
local terms energy: -166.720310
where:
bonds (distance) C4'-P energy: -34.585
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -19.999
tors. eta vs tors. theta energy: -48.347
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: 9, replica: 6
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -595.627034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.627034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.118503 (E_RNA)
where:
Base-Base interactions energy: -410.850
where: short stacking energy: -161.503
Base-Backbone interact. energy: -0.962
local terms energy: -187.306780
where:
bonds (distance) C4'-P energy: -36.097
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -39.446
flat angles P-C4'-P energy: -30.699
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -545.565358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.565358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.670936 (E_RNA)
where:
Base-Base interactions energy: -387.499
where: short stacking energy: -144.968
Base-Backbone interact. energy: 0.473
local terms energy: -159.645366
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -34.541
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -27.728
tors. eta vs tors. theta energy: -42.340
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: 9
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -722.874535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.874535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.356491 (E_RNA)
where:
Base-Base interactions energy: -502.834
where: short stacking energy: -187.055
Base-Backbone interact. energy: -1.807
local terms energy: -218.715625
where:
bonds (distance) C4'-P energy: -44.587
bonds (distance) P-C4' energy: -42.467
flat angles C4'-P-C4' energy: -44.035
flat angles P-C4'-P energy: -33.878
tors. eta vs tors. theta energy: -53.749
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -698.021483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.021483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.513841 (E_RNA)
where:
Base-Base interactions energy: -486.733
where: short stacking energy: -195.690
Base-Backbone interact. energy: -1.847
local terms energy: -209.933876
where:
bonds (distance) C4'-P energy: -34.109
bonds (distance) P-C4' energy: -36.000
flat angles C4'-P-C4' energy: -45.612
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: -64.295
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: 7
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -687.437559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.437559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.800247 (E_RNA)
where:
Base-Base interactions energy: -477.710
where: short stacking energy: -203.685
Base-Backbone interact. energy: -0.466
local terms energy: -209.623945
where:
bonds (distance) C4'-P energy: -36.890
bonds (distance) P-C4' energy: -36.398
flat angles C4'-P-C4' energy: -43.867
flat angles P-C4'-P energy: -29.127
tors. eta vs tors. theta energy: -63.342
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: 1
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -660.744678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.744678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.224955 (E_RNA)
where:
Base-Base interactions energy: -456.862
where: short stacking energy: -193.503
Base-Backbone interact. energy: 1.217
local terms energy: -205.579947
where:
bonds (distance) C4'-P energy: -43.477
bonds (distance) P-C4' energy: -37.353
flat angles C4'-P-C4' energy: -38.086
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -51.187
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -634.383239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.383239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.967544 (E_RNA)
where:
Base-Base interactions energy: -439.916
where: short stacking energy: -178.731
Base-Backbone interact. energy: -0.136
local terms energy: -195.915096
where:
bonds (distance) C4'-P energy: -42.230
bonds (distance) P-C4' energy: -35.700
flat angles C4'-P-C4' energy: -43.713
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -52.002
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -612.819980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.819980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.045064 (E_RNA)
where:
Base-Base interactions energy: -417.591
where: short stacking energy: -166.055
Base-Backbone interact. energy: -1.033
local terms energy: -195.421081
where:
bonds (distance) C4'-P energy: -38.615
bonds (distance) P-C4' energy: -39.105
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -28.487
tors. eta vs tors. theta energy: -53.102
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: 7, replica: 10
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -616.905900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.905900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.157544 (E_RNA)
where:
Base-Base interactions energy: -425.544
where: short stacking energy: -175.656
Base-Backbone interact. energy: -0.482
local terms energy: -191.131813
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -41.895
flat angles P-C4'-P energy: -31.619
tors. eta vs tors. theta energy: -56.325
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -609.086437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.086437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.454482 (E_RNA)
where:
Base-Base interactions energy: -439.947
where: short stacking energy: -178.621
Base-Backbone interact. energy: -1.147
local terms energy: -168.360241
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -37.032
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -52.324
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: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -572.902771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.902771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.739868 (E_RNA)
where:
Base-Base interactions energy: -410.834
where: short stacking energy: -161.534
Base-Backbone interact. energy: -0.337
local terms energy: -162.569331
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -38.731
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -44.240
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: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -571.664180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.664180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.931307 (E_RNA)
where:
Base-Base interactions energy: -397.045
where: short stacking energy: -166.762
Base-Backbone interact. energy: -0.821
local terms energy: -175.064417
where:
bonds (distance) C4'-P energy: -34.376
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -39.621
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -53.585
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -703.622298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.622298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.764130 (E_RNA)
where:
Base-Base interactions energy: -496.213
where: short stacking energy: -185.525
Base-Backbone interact. energy: -0.436
local terms energy: -207.115069
where:
bonds (distance) C4'-P energy: -42.170
bonds (distance) P-C4' energy: -37.092
flat angles C4'-P-C4' energy: -42.265
flat angles P-C4'-P energy: -29.936
tors. eta vs tors. theta energy: -55.653
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -691.575791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.575791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.991108 (E_RNA)
where:
Base-Base interactions energy: -480.845
where: short stacking energy: -205.385
Base-Backbone interact. energy: 0.937
local terms energy: -212.083653
where:
bonds (distance) C4'-P energy: -32.941
bonds (distance) P-C4' energy: -38.574
flat angles C4'-P-C4' energy: -44.660
flat angles P-C4'-P energy: -33.235
tors. eta vs tors. theta energy: -62.673
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -672.541939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.541939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.302250 (E_RNA)
where:
Base-Base interactions energy: -466.551
where: short stacking energy: -200.122
Base-Backbone interact. energy: -0.790
local terms energy: -205.961410
where:
bonds (distance) C4'-P energy: -36.940
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -44.023
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -64.005
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: 1
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -661.119276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.119276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.422102 (E_RNA)
where:
Base-Base interactions energy: -456.400
where: short stacking energy: -181.976
Base-Backbone interact. energy: -0.260
local terms energy: -204.762417
where:
bonds (distance) C4'-P energy: -32.221
bonds (distance) P-C4' energy: -43.356
flat angles C4'-P-C4' energy: -41.219
flat angles P-C4'-P energy: -30.806
tors. eta vs tors. theta energy: -57.161
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -639.819873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.819873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.155966 (E_RNA)
where:
Base-Base interactions energy: -439.886
where: short stacking energy: -179.799
Base-Backbone interact. energy: -1.994
local terms energy: -198.275661
where:
bonds (distance) C4'-P energy: -37.356
bonds (distance) P-C4' energy: -37.635
flat angles C4'-P-C4' energy: -41.695
flat angles P-C4'-P energy: -30.357
tors. eta vs tors. theta energy: -51.232
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: 6, replica: 4
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -628.270191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.270191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.887893 (E_RNA)
where:
Base-Base interactions energy: -437.072
where: short stacking energy: -169.013
Base-Backbone interact. energy: -0.125
local terms energy: -191.690851
where:
bonds (distance) C4'-P energy: -35.252
bonds (distance) P-C4' energy: -41.189
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -55.310
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: 7, replica: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -641.931688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.931688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.149040 (E_RNA)
where:
Base-Base interactions energy: -443.540
where: short stacking energy: -178.999
Base-Backbone interact. energy: -1.147
local terms energy: -197.461647
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -33.532
flat angles C4'-P-C4' energy: -46.902
flat angles P-C4'-P energy: -32.419
tors. eta vs tors. theta energy: -56.534
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: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -617.501910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.501910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.229955 (E_RNA)
where:
Base-Base interactions energy: -429.549
where: short stacking energy: -170.325
Base-Backbone interact. energy: -0.826
local terms energy: -187.855393
where:
bonds (distance) C4'-P energy: -33.758
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -39.630
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -53.852
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: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -559.428092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.428092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.931326 (E_RNA)
where:
Base-Base interactions energy: -383.187
where: short stacking energy: -150.900
Base-Backbone interact. energy: -0.083
local terms energy: -177.661974
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -28.282
tors. eta vs tors. theta energy: -47.038
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: 10, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -584.428672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.428672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.871331 (E_RNA)
where:
Base-Base interactions energy: -416.880
where: short stacking energy: -166.582
Base-Backbone interact. energy: 3.120
local terms energy: -171.111230
where:
bonds (distance) C4'-P energy: -34.957
bonds (distance) P-C4' energy: -33.485
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -50.764
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: 1, replica: 9
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -710.665311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.665311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.098915 (E_RNA)
where:
Base-Base interactions energy: -493.144
where: short stacking energy: -186.703
Base-Backbone interact. energy: -0.458
local terms energy: -217.496247
where:
bonds (distance) C4'-P energy: -40.635
bonds (distance) P-C4' energy: -43.760
flat angles C4'-P-C4' energy: -40.585
flat angles P-C4'-P energy: -28.565
tors. eta vs tors. theta energy: -63.952
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: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -683.858420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.339975 (E_RNA)
where:
Base-Base interactions energy: -458.703
where: short stacking energy: -196.554
Base-Backbone interact. energy: -1.574
local terms energy: -224.062260
where:
bonds (distance) C4'-P energy: -43.747
bonds (distance) P-C4' energy: -42.086
flat angles C4'-P-C4' energy: -40.963
flat angles P-C4'-P energy: -34.877
tors. eta vs tors. theta energy: -62.389
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -679.426505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.426505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.054341 (E_RNA)
where:
Base-Base interactions energy: -461.334
where: short stacking energy: -188.603
Base-Backbone interact. energy: -1.034
local terms energy: -217.686357
where:
bonds (distance) C4'-P energy: -41.852
bonds (distance) P-C4' energy: -42.073
flat angles C4'-P-C4' energy: -49.491
flat angles P-C4'-P energy: -30.206
tors. eta vs tors. theta energy: -54.064
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: 8
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -662.128283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.128283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.511953 (E_RNA)
where:
Base-Base interactions energy: -448.500
where: short stacking energy: -194.049
Base-Backbone interact. energy: -0.436
local terms energy: -213.575748
where:
bonds (distance) C4'-P energy: -36.302
bonds (distance) P-C4' energy: -44.581
flat angles C4'-P-C4' energy: -45.509
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -62.597
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: 4
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -650.160147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.160147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.620531 (E_RNA)
where:
Base-Base interactions energy: -453.821
where: short stacking energy: -194.261
Base-Backbone interact. energy: -0.193
local terms energy: -196.606240
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -42.711
flat angles P-C4'-P energy: -28.249
tors. eta vs tors. theta energy: -62.136
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: 6, replica: 5
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -617.719986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.193826 (E_RNA)
where:
Base-Base interactions energy: -444.645
where: short stacking energy: -176.380
Base-Backbone interact. energy: -0.185
local terms energy: -173.363280
where:
bonds (distance) C4'-P energy: -36.210
bonds (distance) P-C4' energy: -36.053
flat angles C4'-P-C4' energy: -42.759
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -49.303
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: 10
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -604.673105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.673105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.396464 (E_RNA)
where:
Base-Base interactions energy: -419.087
where: short stacking energy: -172.557
Base-Backbone interact. energy: -0.880
local terms energy: -185.429610
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -33.496
flat angles C4'-P-C4' energy: -38.898
flat angles P-C4'-P energy: -31.912
tors. eta vs tors. theta energy: -52.861
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -617.674255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.674255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.207446 (E_RNA)
where:
Base-Base interactions energy: -420.745
where: short stacking energy: -165.480
Base-Backbone interact. energy: -0.176
local terms energy: -197.286532
where:
bonds (distance) C4'-P energy: -40.051
bonds (distance) P-C4' energy: -41.060
flat angles C4'-P-C4' energy: -36.540
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -51.093
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: 9, replica: 6
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -583.299025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.299025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.383394 (E_RNA)
where:
Base-Base interactions energy: -411.962
where: short stacking energy: -172.555
Base-Backbone interact. energy: 1.362
local terms energy: -173.783175
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -38.149
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -53.414
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -581.061251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.061251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.371992 (E_RNA)
where:
Base-Base interactions energy: -405.331
where: short stacking energy: -157.526
Base-Backbone interact. energy: -0.982
local terms energy: -175.058864
where:
bonds (distance) C4'-P energy: -36.138
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -42.210
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -47.875
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: 9
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -711.941388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.941388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.976445 (E_RNA)
where:
Base-Base interactions energy: -497.979
where: short stacking energy: -195.291
Base-Backbone interact. energy: 1.921
local terms energy: -216.917819
where:
bonds (distance) C4'-P energy: -44.765
bonds (distance) P-C4' energy: -44.189
flat angles C4'-P-C4' energy: -40.946
flat angles P-C4'-P energy: -28.956
tors. eta vs tors. theta energy: -58.061
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: 1
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -665.620710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.620710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.952984 (E_RNA)
where:
Base-Base interactions energy: -454.258
where: short stacking energy: -180.838
Base-Backbone interact. energy: -1.710
local terms energy: -209.984938
where:
bonds (distance) C4'-P energy: -41.319
bonds (distance) P-C4' energy: -42.680
flat angles C4'-P-C4' energy: -44.068
flat angles P-C4'-P energy: -28.087
tors. eta vs tors. theta energy: -53.831
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: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -675.804604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.356178 (E_RNA)
where:
Base-Base interactions energy: -464.631
where: short stacking energy: -184.507
Base-Backbone interact. energy: 0.530
local terms energy: -212.254818
where:
bonds (distance) C4'-P energy: -42.791
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -43.288
flat angles P-C4'-P energy: -34.066
tors. eta vs tors. theta energy: -52.874
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -665.567575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.883458 (E_RNA)
where:
Base-Base interactions energy: -466.679
where: short stacking energy: -191.428
Base-Backbone interact. energy: -0.627
local terms energy: -198.577817
where:
bonds (distance) C4'-P energy: -32.995
bonds (distance) P-C4' energy: -42.282
flat angles C4'-P-C4' energy: -37.210
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -63.276
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: 5, replica: 8
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -657.345066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.742314 (E_RNA)
where:
Base-Base interactions energy: -451.332
where: short stacking energy: -186.573
Base-Backbone interact. energy: -0.130
local terms energy: -206.280028
where:
bonds (distance) C4'-P energy: -38.355
bonds (distance) P-C4' energy: -36.571
flat angles C4'-P-C4' energy: -46.505
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -61.257
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: 10
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -641.254490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.254490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.936377 (E_RNA)
where:
Base-Base interactions energy: -447.437
where: short stacking energy: -175.118
Base-Backbone interact. energy: -0.574
local terms energy: -193.925168
where:
bonds (distance) C4'-P energy: -35.394
bonds (distance) P-C4' energy: -33.712
flat angles C4'-P-C4' energy: -41.435
flat angles P-C4'-P energy: -28.673
tors. eta vs tors. theta energy: -54.711
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: 7, replica: 5
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -616.504618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.504618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.838095 (E_RNA)
where:
Base-Base interactions energy: -432.947
where: short stacking energy: -168.622
Base-Backbone interact. energy: -0.285
local terms energy: -183.606691
where:
bonds (distance) C4'-P energy: -30.505
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -44.092
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -51.730
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -589.784867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.784867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.390583 (E_RNA)
where:
Base-Base interactions energy: -414.323
where: short stacking energy: -163.554
Base-Backbone interact. energy: -0.561
local terms energy: -176.506007
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -37.986
flat angles C4'-P-C4' energy: -42.964
flat angles P-C4'-P energy: -23.052
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -583.614211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.614211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.782136 (E_RNA)
where:
Base-Base interactions energy: -414.366
where: short stacking energy: -169.219
Base-Backbone interact. energy: 1.004
local terms energy: -171.419728
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -38.489
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -49.707
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -543.893615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.893615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.596015 (E_RNA)
where:
Base-Base interactions energy: -384.806
where: short stacking energy: -155.479
Base-Backbone interact. energy: -0.324
local terms energy: -159.466300
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -36.517
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -47.670
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: 202
Temperature: 0.900000
Total energy: -713.840166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.840166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.536669 (E_RNA)
where:
Base-Base interactions energy: -511.118
where: short stacking energy: -199.245
Base-Backbone interact. energy: -1.913
local terms energy: -201.506419
where:
bonds (distance) C4'-P energy: -33.024
bonds (distance) P-C4' energy: -40.197
flat angles C4'-P-C4' energy: -41.044
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -61.431
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -695.747723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.747723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.175528 (E_RNA)
where:
Base-Base interactions energy: -477.691
where: short stacking energy: -190.008
Base-Backbone interact. energy: -0.101
local terms energy: -218.383712
where:
bonds (distance) C4'-P energy: -46.383
bonds (distance) P-C4' energy: -39.528
flat angles C4'-P-C4' energy: -49.361
flat angles P-C4'-P energy: -31.093
tors. eta vs tors. theta energy: -52.018
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -671.549104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.549104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.841108 (E_RNA)
where:
Base-Base interactions energy: -456.360
where: short stacking energy: -190.354
Base-Backbone interact. energy: -0.598
local terms energy: -214.883553
where:
bonds (distance) C4'-P energy: -37.868
bonds (distance) P-C4' energy: -41.714
flat angles C4'-P-C4' energy: -40.588
flat angles P-C4'-P energy: -32.550
tors. eta vs tors. theta energy: -62.164
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: 7
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -664.185221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.495104 (E_RNA)
where:
Base-Base interactions energy: -468.224
where: short stacking energy: -197.565
Base-Backbone interact. energy: -0.894
local terms energy: -195.377137
where:
bonds (distance) C4'-P energy: -37.111
bonds (distance) P-C4' energy: -33.784
flat angles C4'-P-C4' energy: -40.985
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -57.960
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: 5, replica: 10
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -654.373049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.373049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.094232 (E_RNA)
where:
Base-Base interactions energy: -456.801
where: short stacking energy: -192.674
Base-Backbone interact. energy: 0.635
local terms energy: -198.928267
where:
bonds (distance) C4'-P energy: -30.394
bonds (distance) P-C4' energy: -36.413
flat angles C4'-P-C4' energy: -43.684
flat angles P-C4'-P energy: -31.585
tors. eta vs tors. theta energy: -56.852
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: 6, replica: 8
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -643.299858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.299858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.025583 (E_RNA)
where:
Base-Base interactions energy: -438.854
where: short stacking energy: -170.701
Base-Backbone interact. energy: 2.207
local terms energy: -207.378583
where:
bonds (distance) C4'-P energy: -38.241
bonds (distance) P-C4' energy: -37.734
flat angles C4'-P-C4' energy: -44.698
flat angles P-C4'-P energy: -30.576
tors. eta vs tors. theta energy: -56.130
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -596.599148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.599148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.059110 (E_RNA)
where:
Base-Base interactions energy: -408.972
where: short stacking energy: -158.864
Base-Backbone interact. energy: -0.195
local terms energy: -187.892483
where:
bonds (distance) C4'-P energy: -36.506
bonds (distance) P-C4' energy: -40.695
flat angles C4'-P-C4' energy: -43.005
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -583.490992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.490992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.551512 (E_RNA)
where:
Base-Base interactions energy: -401.601
where: short stacking energy: -168.462
Base-Backbone interact. energy: 0.024
local terms energy: -182.974205
where:
bonds (distance) C4'-P energy: -39.593
bonds (distance) P-C4' energy: -31.535
flat angles C4'-P-C4' energy: -38.735
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -52.939
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: 3
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -541.260155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.260155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.170489 (E_RNA)
where:
Base-Base interactions energy: -391.900
where: short stacking energy: -154.713
Base-Backbone interact. energy: -0.209
local terms energy: -155.061715
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -38.146
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -39.221
Dist. restrs. and SS energy: 5.910 (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: 2
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -585.624732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.624732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.124668 (E_RNA)
where:
Base-Base interactions energy: -406.903
where: short stacking energy: -162.172
Base-Backbone interact. energy: -0.520
local terms energy: -179.702373
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -58.162
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -719.009974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.009974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.095236 (E_RNA)
where:
Base-Base interactions energy: -498.919
where: short stacking energy: -207.992
Base-Backbone interact. energy: -0.466
local terms energy: -219.710953
where:
bonds (distance) C4'-P energy: -41.723
bonds (distance) P-C4' energy: -38.622
flat angles C4'-P-C4' energy: -40.672
flat angles P-C4'-P energy: -36.097
tors. eta vs tors. theta energy: -62.597
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: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -695.225799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.815026 (E_RNA)
where:
Base-Base interactions energy: -482.051
where: short stacking energy: -196.185
Base-Backbone interact. energy: -0.884
local terms energy: -212.879058
where:
bonds (distance) C4'-P energy: -37.399
bonds (distance) P-C4' energy: -41.960
flat angles C4'-P-C4' energy: -39.738
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -65.728
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: 1
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -683.996025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.996025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.090964 (E_RNA)
where:
Base-Base interactions energy: -463.794
where: short stacking energy: -198.104
Base-Backbone interact. energy: -0.656
local terms energy: -219.640504
where:
bonds (distance) C4'-P energy: -39.727
bonds (distance) P-C4' energy: -41.155
flat angles C4'-P-C4' energy: -43.585
flat angles P-C4'-P energy: -33.447
tors. eta vs tors. theta energy: -61.726
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: 4, replica: 7
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -668.924932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.924932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.272368 (E_RNA)
where:
Base-Base interactions energy: -459.373
where: short stacking energy: -181.903
Base-Backbone interact. energy: -0.876
local terms energy: -209.023979
where:
bonds (distance) C4'-P energy: -37.856
bonds (distance) P-C4' energy: -39.291
flat angles C4'-P-C4' energy: -46.026
flat angles P-C4'-P energy: -30.236
tors. eta vs tors. theta energy: -55.614
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: 5, replica: 10
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -636.233759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.233759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.201862 (E_RNA)
where:
Base-Base interactions energy: -443.363
where: short stacking energy: -181.145
Base-Backbone interact. energy: -0.242
local terms energy: -193.597340
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -37.652
flat angles C4'-P-C4' energy: -45.500
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -52.851
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: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -639.748627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.748627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.153465 (E_RNA)
where:
Base-Base interactions energy: -456.627
where: short stacking energy: -178.688
Base-Backbone interact. energy: -0.302
local terms energy: -183.224646
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -41.311
flat angles P-C4'-P energy: -28.446
tors. eta vs tors. theta energy: -51.905
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: 6
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -611.762465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.762465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.772853 (E_RNA)
where:
Base-Base interactions energy: -420.547
where: short stacking energy: -161.723
Base-Backbone interact. energy: -0.019
local terms energy: -192.206420
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -40.618
flat angles C4'-P-C4' energy: -41.148
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -55.153
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: 8, replica: 5
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -611.500060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.500060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.836679 (E_RNA)
where:
Base-Base interactions energy: -426.398
where: short stacking energy: -170.599
Base-Backbone interact. energy: -1.346
local terms energy: -184.092277
where:
bonds (distance) C4'-P energy: -37.322
bonds (distance) P-C4' energy: -38.297
flat angles C4'-P-C4' energy: -39.175
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -44.550
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: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -551.273525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.273525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.101183 (E_RNA)
where:
Base-Base interactions energy: -386.827
where: short stacking energy: -154.389
Base-Backbone interact. energy: 2.019
local terms energy: -167.293851
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -38.432
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -43.150
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: 10, replica: 2
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -574.709983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.718652 (E_RNA)
where:
Base-Base interactions energy: -407.481
where: short stacking energy: -164.214
Base-Backbone interact. energy: -0.833
local terms energy: -167.404117
where:
bonds (distance) C4'-P energy: -33.136
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -18.621
tors. eta vs tors. theta energy: -49.612
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: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -689.097794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.236838 (E_RNA)
where:
Base-Base interactions energy: -486.843
where: short stacking energy: -197.599
Base-Backbone interact. energy: 0.145
local terms energy: -202.538667
where:
bonds (distance) C4'-P energy: -38.485
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -42.352
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -57.588
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -694.419629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.907994 (E_RNA)
where:
Base-Base interactions energy: -476.157
where: short stacking energy: -185.181
Base-Backbone interact. energy: 0.221
local terms energy: -218.971871
where:
bonds (distance) C4'-P energy: -36.716
bonds (distance) P-C4' energy: -41.499
flat angles C4'-P-C4' energy: -48.276
flat angles P-C4'-P energy: -33.785
tors. eta vs tors. theta energy: -58.694
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -682.437315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.437315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.798141 (E_RNA)
where:
Base-Base interactions energy: -476.621
where: short stacking energy: -189.819
Base-Backbone interact. energy: -2.160
local terms energy: -204.017151
where:
bonds (distance) C4'-P energy: -40.246
bonds (distance) P-C4' energy: -38.607
flat angles C4'-P-C4' energy: -41.604
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -55.430
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: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -666.886832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.886832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.698590 (E_RNA)
where:
Base-Base interactions energy: -466.153
where: short stacking energy: -188.403
Base-Backbone interact. energy: -0.362
local terms energy: -201.183310
where:
bonds (distance) C4'-P energy: -36.427
bonds (distance) P-C4' energy: -36.195
flat angles C4'-P-C4' energy: -44.217
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -53.810
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: 5, replica: 10
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -643.584302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.584302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.344845 (E_RNA)
where:
Base-Base interactions energy: -445.855
where: short stacking energy: -181.355
Base-Backbone interact. energy: 0.741
local terms energy: -199.230481
where:
bonds (distance) C4'-P energy: -43.119
bonds (distance) P-C4' energy: -34.448
flat angles C4'-P-C4' energy: -41.930
flat angles P-C4'-P energy: -27.427
tors. eta vs tors. theta energy: -52.307
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -626.807106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.807106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.089906 (E_RNA)
where:
Base-Base interactions energy: -433.518
where: short stacking energy: -176.821
Base-Backbone interact. energy: -0.817
local terms energy: -192.755040
where:
bonds (distance) C4'-P energy: -38.804
bonds (distance) P-C4' energy: -35.679
flat angles C4'-P-C4' energy: -35.969
flat angles P-C4'-P energy: -26.954
tors. eta vs tors. theta energy: -55.350
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: 7, replica: 5
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -614.177548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.177548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.629195 (E_RNA)
where:
Base-Base interactions energy: -428.980
where: short stacking energy: -165.406
Base-Backbone interact. energy: 1.405
local terms energy: -187.054190
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -36.635
flat angles C4'-P-C4' energy: -44.411
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -601.344922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.344922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.881573 (E_RNA)
where:
Base-Base interactions energy: -420.788
where: short stacking energy: -160.355
Base-Backbone interact. energy: -0.830
local terms energy: -180.262773
where:
bonds (distance) C4'-P energy: -37.671
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -41.356
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -50.505
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: 9, replica: 2
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -581.439864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.439864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.935147 (E_RNA)
where:
Base-Base interactions energy: -418.605
where: short stacking energy: -165.645
Base-Backbone interact. energy: -0.825
local terms energy: -163.505226
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -34.526
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -51.462
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: 10, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -560.282443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.282443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.369075 (E_RNA)
where:
Base-Base interactions energy: -377.847
where: short stacking energy: -161.328
Base-Backbone interact. energy: -0.612
local terms energy: -182.910613
where:
bonds (distance) C4'-P energy: -30.453
bonds (distance) P-C4' energy: -39.102
flat angles C4'-P-C4' energy: -38.587
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -51.806
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: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -692.010679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.010679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.437682 (E_RNA)
where:
Base-Base interactions energy: -477.209
where: short stacking energy: -196.611
Base-Backbone interact. energy: -2.281
local terms energy: -212.947690
where:
bonds (distance) C4'-P energy: -41.818
bonds (distance) P-C4' energy: -33.138
flat angles C4'-P-C4' energy: -47.145
flat angles P-C4'-P energy: -33.826
tors. eta vs tors. theta energy: -57.021
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -688.437689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.437689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.680450 (E_RNA)
where:
Base-Base interactions energy: -475.587
where: short stacking energy: -198.835
Base-Backbone interact. energy: 1.512
local terms energy: -214.605302
where:
bonds (distance) C4'-P energy: -40.203
bonds (distance) P-C4' energy: -38.365
flat angles C4'-P-C4' energy: -43.940
flat angles P-C4'-P energy: -32.859
tors. eta vs tors. theta energy: -59.238
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -679.784935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.784935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.425595 (E_RNA)
where:
Base-Base interactions energy: -468.348
where: short stacking energy: -181.075
Base-Backbone interact. energy: -1.755
local terms energy: -210.322516
where:
bonds (distance) C4'-P energy: -45.764
bonds (distance) P-C4' energy: -35.738
flat angles C4'-P-C4' energy: -46.455
flat angles P-C4'-P energy: -27.718
tors. eta vs tors. theta energy: -54.647
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -661.360185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.360185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.572584 (E_RNA)
where:
Base-Base interactions energy: -475.005
where: short stacking energy: -181.613
Base-Backbone interact. energy: -0.867
local terms energy: -185.701427
where:
bonds (distance) C4'-P energy: -35.121
bonds (distance) P-C4' energy: -36.560
flat angles C4'-P-C4' energy: -38.829
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -54.710
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: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -650.523800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.523800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.912292 (E_RNA)
where:
Base-Base interactions energy: -454.285
where: short stacking energy: -188.769
Base-Backbone interact. energy: -0.588
local terms energy: -196.039172
where:
bonds (distance) C4'-P energy: -34.839
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -40.948
flat angles P-C4'-P energy: -32.802
tors. eta vs tors. theta energy: -56.604
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: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -638.236708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.236708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.925811 (E_RNA)
where:
Base-Base interactions energy: -441.116
where: short stacking energy: -177.069
Base-Backbone interact. energy: -0.088
local terms energy: -197.721461
where:
bonds (distance) C4'-P energy: -45.394
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -43.806
flat angles P-C4'-P energy: -28.173
tors. eta vs tors. theta energy: -52.339
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: 5
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -611.969198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.551583 (E_RNA)
where:
Base-Base interactions energy: -434.015
where: short stacking energy: -177.736
Base-Backbone interact. energy: -0.796
local terms energy: -177.739916
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -21.005
flat angles C4'-P-C4' energy: -46.309
flat angles P-C4'-P energy: -28.957
tors. eta vs tors. theta energy: -50.995
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -607.190784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.190784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.689476 (E_RNA)
where:
Base-Base interactions energy: -422.786
where: short stacking energy: -169.628
Base-Backbone interact. energy: -0.552
local terms energy: -184.351109
where:
bonds (distance) C4'-P energy: -32.606
bonds (distance) P-C4' energy: -35.821
flat angles C4'-P-C4' energy: -40.881
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -50.824
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: 9, replica: 2
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -591.021898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.021898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.945584 (E_RNA)
where:
Base-Base interactions energy: -412.799
where: short stacking energy: -172.307
Base-Backbone interact. energy: -0.753
local terms energy: -178.393404
where:
bonds (distance) C4'-P energy: -35.167
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -38.150
flat angles P-C4'-P energy: -27.481
tors. eta vs tors. theta energy: -55.174
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: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -585.403307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.403307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.218027 (E_RNA)
where:
Base-Base interactions energy: -412.707
where: short stacking energy: -169.425
Base-Backbone interact. energy: -1.216
local terms energy: -172.295110
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -36.408
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -50.987
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: 206
Temperature: 0.900000
Total energy: -702.150998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.150998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.648381 (E_RNA)
where:
Base-Base interactions energy: -489.620
where: short stacking energy: -205.995
Base-Backbone interact. energy: 0.225
local terms energy: -213.253356
where:
bonds (distance) C4'-P energy: -38.483
bonds (distance) P-C4' energy: -36.005
flat angles C4'-P-C4' energy: -43.709
flat angles P-C4'-P energy: -31.704
tors. eta vs tors. theta energy: -63.353
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -681.202748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.202748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.726202 (E_RNA)
where:
Base-Base interactions energy: -471.874
where: short stacking energy: -198.019
Base-Backbone interact. energy: -0.339
local terms energy: -209.512785
where:
bonds (distance) C4'-P energy: -36.334
bonds (distance) P-C4' energy: -40.158
flat angles C4'-P-C4' energy: -44.984
flat angles P-C4'-P energy: -29.634
tors. eta vs tors. theta energy: -58.404
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -676.205316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.205316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.654440 (E_RNA)
where:
Base-Base interactions energy: -479.532
where: short stacking energy: -184.240
Base-Backbone interact. energy: -1.385
local terms energy: -195.737852
where:
bonds (distance) C4'-P energy: -35.447
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -45.237
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -54.907
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -662.030151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.030151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.942638 (E_RNA)
where:
Base-Base interactions energy: -458.451
where: short stacking energy: -185.749
Base-Backbone interact. energy: -0.378
local terms energy: -204.113837
where:
bonds (distance) C4'-P energy: -39.580
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -43.050
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -58.487
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -645.987836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.987836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.323875 (E_RNA)
where:
Base-Base interactions energy: -447.436
where: short stacking energy: -175.947
Base-Backbone interact. energy: -0.789
local terms energy: -198.099118
where:
bonds (distance) C4'-P energy: -36.794
bonds (distance) P-C4' energy: -34.182
flat angles C4'-P-C4' energy: -46.247
flat angles P-C4'-P energy: -30.343
tors. eta vs tors. theta energy: -50.533
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: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -644.418587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.418587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.009526 (E_RNA)
where:
Base-Base interactions energy: -452.670
where: short stacking energy: -184.714
Base-Backbone interact. energy: -0.202
local terms energy: -192.137161
where:
bonds (distance) C4'-P energy: -32.051
bonds (distance) P-C4' energy: -35.947
flat angles C4'-P-C4' energy: -42.149
flat angles P-C4'-P energy: -32.133
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -618.988208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.988208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.968428 (E_RNA)
where:
Base-Base interactions energy: -420.265
where: short stacking energy: -179.234
Base-Backbone interact. energy: -0.186
local terms energy: -199.517469
where:
bonds (distance) C4'-P energy: -33.908
bonds (distance) P-C4' energy: -41.438
flat angles C4'-P-C4' energy: -39.934
flat angles P-C4'-P energy: -30.206
tors. eta vs tors. theta energy: -54.031
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: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -597.368360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.368360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.500757 (E_RNA)
where:
Base-Base interactions energy: -427.296
where: short stacking energy: -167.089
Base-Backbone interact. energy: 1.185
local terms energy: -172.389774
where:
bonds (distance) C4'-P energy: -35.201
bonds (distance) P-C4' energy: -35.866
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -49.558
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: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -593.388389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.388389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.192259 (E_RNA)
where:
Base-Base interactions energy: -415.993
where: short stacking energy: -172.045
Base-Backbone interact. energy: 0.066
local terms energy: -178.265923
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -39.392
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -48.263
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: 10, replica: 2
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -578.309069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.309069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.937184 (E_RNA)
where:
Base-Base interactions energy: -415.818
where: short stacking energy: -166.407
Base-Backbone interact. energy: -0.261
local terms energy: -162.857885
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -36.014
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -43.099
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: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -693.025669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.025669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.227893 (E_RNA)
where:
Base-Base interactions energy: -483.387
where: short stacking energy: -207.862
Base-Backbone interact. energy: -0.714
local terms energy: -209.126226
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -41.999
flat angles C4'-P-C4' energy: -45.874
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -61.564
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: 4
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -683.629998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.629998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.425025 (E_RNA)
where:
Base-Base interactions energy: -481.389
where: short stacking energy: -193.684
Base-Backbone interact. energy: -0.454
local terms energy: -202.581633
where:
bonds (distance) C4'-P energy: -34.964
bonds (distance) P-C4' energy: -44.686
flat angles C4'-P-C4' energy: -41.820
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -56.575
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: 3, replica: 9
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -673.954270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.954270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.230753 (E_RNA)
where:
Base-Base interactions energy: -478.912
where: short stacking energy: -176.949
Base-Backbone interact. energy: -0.308
local terms energy: -195.010042
where:
bonds (distance) C4'-P energy: -37.998
bonds (distance) P-C4' energy: -35.388
flat angles C4'-P-C4' energy: -39.492
flat angles P-C4'-P energy: -32.051
tors. eta vs tors. theta energy: -50.081
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -660.861918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.796013 (E_RNA)
where:
Base-Base interactions energy: -458.698
where: short stacking energy: -200.496
Base-Backbone interact. energy: -0.222
local terms energy: -202.875844
where:
bonds (distance) C4'-P energy: -32.125
bonds (distance) P-C4' energy: -44.487
flat angles C4'-P-C4' energy: -41.928
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -59.148
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: 5, replica: 10
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -640.214370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.214370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.920446 (E_RNA)
where:
Base-Base interactions energy: -447.100
where: short stacking energy: -185.411
Base-Backbone interact. energy: -0.202
local terms energy: -193.617783
where:
bonds (distance) C4'-P energy: -36.279
bonds (distance) P-C4' energy: -39.151
flat angles C4'-P-C4' energy: -39.859
flat angles P-C4'-P energy: -29.123
tors. eta vs tors. theta energy: -49.206
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: 5
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -628.435235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.675917 (E_RNA)
where:
Base-Base interactions energy: -454.826
where: short stacking energy: -185.770
Base-Backbone interact. energy: 0.053
local terms energy: -173.902536
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -39.853
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -60.357
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -624.358222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.358222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.104180 (E_RNA)
where:
Base-Base interactions energy: -437.336
where: short stacking energy: -178.440
Base-Backbone interact. energy: -0.928
local terms energy: -186.839766
where:
bonds (distance) C4'-P energy: -36.981
bonds (distance) P-C4' energy: -39.187
flat angles C4'-P-C4' energy: -37.110
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -52.994
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -602.463173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.463173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.474999 (E_RNA)
where:
Base-Base interactions energy: -431.700
where: short stacking energy: -175.957
Base-Backbone interact. energy: -0.343
local terms energy: -171.432325
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -31.494
flat angles C4'-P-C4' energy: -39.864
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -55.762
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -583.806660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.806660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.868522 (E_RNA)
where:
Base-Base interactions energy: -407.919
where: short stacking energy: -157.387
Base-Backbone interact. energy: -0.058
local terms energy: -176.891169
where:
bonds (distance) C4'-P energy: -29.986
bonds (distance) P-C4' energy: -37.144
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -562.674515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.674515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.304377 (E_RNA)
where:
Base-Base interactions energy: -401.307
where: short stacking energy: -168.938
Base-Backbone interact. energy: -0.341
local terms energy: -161.656581
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -50.254
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: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -709.116338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.116338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.347211 (E_RNA)
where:
Base-Base interactions energy: -484.095
where: short stacking energy: -205.859
Base-Backbone interact. energy: -1.319
local terms energy: -223.933473
where:
bonds (distance) C4'-P energy: -40.087
bonds (distance) P-C4' energy: -39.735
flat angles C4'-P-C4' energy: -47.365
flat angles P-C4'-P energy: -35.824
tors. eta vs tors. theta energy: -60.923
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -677.745774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.745774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.163952 (E_RNA)
where:
Base-Base interactions energy: -463.560
where: short stacking energy: -175.971
Base-Backbone interact. energy: -0.231
local terms energy: -214.373243
where:
bonds (distance) C4'-P energy: -37.724
bonds (distance) P-C4' energy: -41.599
flat angles C4'-P-C4' energy: -45.000
flat angles P-C4'-P energy: -31.204
tors. eta vs tors. theta energy: -58.846
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: 3, replica: 7
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -655.852554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.852554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.571066 (E_RNA)
where:
Base-Base interactions energy: -457.143
where: short stacking energy: -181.444
Base-Backbone interact. energy: -0.422
local terms energy: -199.005487
where:
bonds (distance) C4'-P energy: -35.884
bonds (distance) P-C4' energy: -39.513
flat angles C4'-P-C4' energy: -39.466
flat angles P-C4'-P energy: -30.068
tors. eta vs tors. theta energy: -54.074
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -658.460200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.460200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.765502 (E_RNA)
where:
Base-Base interactions energy: -462.085
where: short stacking energy: -193.273
Base-Backbone interact. energy: -0.255
local terms energy: -196.424740
where:
bonds (distance) C4'-P energy: -35.069
bonds (distance) P-C4' energy: -35.581
flat angles C4'-P-C4' energy: -40.129
flat angles P-C4'-P energy: -30.879
tors. eta vs tors. theta energy: -54.766
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: 5, replica: 5
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -648.186363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.186363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.650320 (E_RNA)
where:
Base-Base interactions energy: -449.346
where: short stacking energy: -173.130
Base-Backbone interact. energy: -0.215
local terms energy: -199.089655
where:
bonds (distance) C4'-P energy: -39.377
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -38.791
flat angles P-C4'-P energy: -36.948
tors. eta vs tors. theta energy: -53.850
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -635.691144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.691144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.332461 (E_RNA)
where:
Base-Base interactions energy: -436.772
where: short stacking energy: -185.922
Base-Backbone interact. energy: -0.680
local terms energy: -198.880808
where:
bonds (distance) C4'-P energy: -31.909
bonds (distance) P-C4' energy: -39.548
flat angles C4'-P-C4' energy: -41.777
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -61.881
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -605.920215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.401893 (E_RNA)
where:
Base-Base interactions energy: -431.748
where: short stacking energy: -174.182
Base-Backbone interact. energy: 1.844
local terms energy: -176.498003
where:
bonds (distance) C4'-P energy: -35.586
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -36.268
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -53.502
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -581.584711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.346977 (E_RNA)
where:
Base-Base interactions energy: -403.896
where: short stacking energy: -158.515
Base-Backbone interact. energy: 1.307
local terms energy: -179.758137
where:
bonds (distance) C4'-P energy: -36.853
bonds (distance) P-C4' energy: -37.364
flat angles C4'-P-C4' energy: -37.548
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -51.999
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -566.227507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.227507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.498088 (E_RNA)
where:
Base-Base interactions energy: -393.723
where: short stacking energy: -158.232
Base-Backbone interact. energy: -0.086
local terms energy: -173.689568
where:
bonds (distance) C4'-P energy: -33.131
bonds (distance) P-C4' energy: -25.454
flat angles C4'-P-C4' energy: -41.506
flat angles P-C4'-P energy: -28.749
tors. eta vs tors. theta energy: -44.851
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: 10, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -539.607278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.607278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.405375 (E_RNA)
where:
Base-Base interactions energy: -372.562
where: short stacking energy: -145.739
Base-Backbone interact. energy: -0.186
local terms energy: -167.657058
where:
bonds (distance) C4'-P energy: -36.420
bonds (distance) P-C4' energy: -34.431
flat angles C4'-P-C4' energy: -37.932
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -38.626
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -702.131321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.131321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.581866 (E_RNA)
where:
Base-Base interactions energy: -491.048
where: short stacking energy: -192.466
Base-Backbone interact. energy: -0.645
local terms energy: -210.889135
where:
bonds (distance) C4'-P energy: -42.619
bonds (distance) P-C4' energy: -40.457
flat angles C4'-P-C4' energy: -40.609
flat angles P-C4'-P energy: -29.378
tors. eta vs tors. theta energy: -57.826
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -682.619055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.619055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.036745 (E_RNA)
where:
Base-Base interactions energy: -465.603
where: short stacking energy: -188.046
Base-Backbone interact. energy: -1.202
local terms energy: -216.231977
where:
bonds (distance) C4'-P energy: -36.840
bonds (distance) P-C4' energy: -39.448
flat angles C4'-P-C4' energy: -48.185
flat angles P-C4'-P energy: -32.866
tors. eta vs tors. theta energy: -58.894
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: 3, replica: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -667.442844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.456426 (E_RNA)
where:
Base-Base interactions energy: -457.399
where: short stacking energy: -187.479
Base-Backbone interact. energy: -1.675
local terms energy: -209.381854
where:
bonds (distance) C4'-P energy: -40.092
bonds (distance) P-C4' energy: -39.409
flat angles C4'-P-C4' energy: -43.375
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -58.792
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -641.636821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.636821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.028001 (E_RNA)
where:
Base-Base interactions energy: -442.305
where: short stacking energy: -188.381
Base-Backbone interact. energy: -1.026
local terms energy: -198.697609
where:
bonds (distance) C4'-P energy: -40.532
bonds (distance) P-C4' energy: -37.845
flat angles C4'-P-C4' energy: -45.679
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -51.611
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: 5
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -630.887550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.887550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.698718 (E_RNA)
where:
Base-Base interactions energy: -426.070
where: short stacking energy: -172.585
Base-Backbone interact. energy: 0.819
local terms energy: -206.446785
where:
bonds (distance) C4'-P energy: -39.580
bonds (distance) P-C4' energy: -33.802
flat angles C4'-P-C4' energy: -47.218
flat angles P-C4'-P energy: -29.465
tors. eta vs tors. theta energy: -56.381
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -627.291845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.291845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.971658 (E_RNA)
where:
Base-Base interactions energy: -429.073
where: short stacking energy: -169.304
Base-Backbone interact. energy: -0.597
local terms energy: -198.301399
where:
bonds (distance) C4'-P energy: -40.993
bonds (distance) P-C4' energy: -31.630
flat angles C4'-P-C4' energy: -37.594
flat angles P-C4'-P energy: -31.598
tors. eta vs tors. theta energy: -56.486
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: 7, replica: 10
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -636.901714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.901714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.625240 (E_RNA)
where:
Base-Base interactions energy: -446.517
where: short stacking energy: -179.811
Base-Backbone interact. energy: 0.153
local terms energy: -191.261321
where:
bonds (distance) C4'-P energy: -39.755
bonds (distance) P-C4' energy: -38.533
flat angles C4'-P-C4' energy: -38.512
flat angles P-C4'-P energy: -25.333
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -639.634031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.634031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.869114 (E_RNA)
where:
Base-Base interactions energy: -440.171
where: short stacking energy: -183.261
Base-Backbone interact. energy: -1.640
local terms energy: -198.058064
where:
bonds (distance) C4'-P energy: -35.138
bonds (distance) P-C4' energy: -39.665
flat angles C4'-P-C4' energy: -38.055
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -58.922
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: 9, replica: 2
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -542.898849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.898849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.292747 (E_RNA)
where:
Base-Base interactions energy: -371.163
where: short stacking energy: -153.377
Base-Backbone interact. energy: 0.183
local terms energy: -174.312555
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -42.892
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -41.855
Dist. restrs. and SS energy: 2.394 (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: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -551.854687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.854687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.731526 (E_RNA)
where:
Base-Base interactions energy: -381.317
where: short stacking energy: -150.376
Base-Backbone interact. energy: -0.674
local terms energy: -170.740855
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -31.811
flat angles C4'-P-C4' energy: -35.522
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -44.897
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: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -714.086813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.287056 (E_RNA)
where:
Base-Base interactions energy: -497.942
where: short stacking energy: -182.502
Base-Backbone interact. energy: -1.336
local terms energy: -215.009153
where:
bonds (distance) C4'-P energy: -41.876
bonds (distance) P-C4' energy: -37.480
flat angles C4'-P-C4' energy: -45.577
flat angles P-C4'-P energy: -30.523
tors. eta vs tors. theta energy: -59.554
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: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -688.641314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.641314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.349739 (E_RNA)
where:
Base-Base interactions energy: -486.877
where: short stacking energy: -204.741
Base-Backbone interact. energy: -0.564
local terms energy: -201.909223
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -41.658
flat angles C4'-P-C4' energy: -40.933
flat angles P-C4'-P energy: -29.992
tors. eta vs tors. theta energy: -57.666
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: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -675.561766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.561766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.036777 (E_RNA)
where:
Base-Base interactions energy: -463.766
where: short stacking energy: -179.956
Base-Backbone interact. energy: -1.571
local terms energy: -210.699914
where:
bonds (distance) C4'-P energy: -43.726
bonds (distance) P-C4' energy: -44.851
flat angles C4'-P-C4' energy: -35.661
flat angles P-C4'-P energy: -28.982
tors. eta vs tors. theta energy: -57.480
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -651.105905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.105905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.587625 (E_RNA)
where:
Base-Base interactions energy: -455.268
where: short stacking energy: -191.619
Base-Backbone interact. energy: -0.954
local terms energy: -195.365579
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -35.721
flat angles C4'-P-C4' energy: -42.829
flat angles P-C4'-P energy: -27.668
tors. eta vs tors. theta energy: -55.598
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: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -647.230633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.230633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.530497 (E_RNA)
where:
Base-Base interactions energy: -447.445
where: short stacking energy: -183.238
Base-Backbone interact. energy: 2.766
local terms energy: -202.851571
where:
bonds (distance) C4'-P energy: -39.006
bonds (distance) P-C4' energy: -37.490
flat angles C4'-P-C4' energy: -36.858
flat angles P-C4'-P energy: -34.382
tors. eta vs tors. theta energy: -55.115
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: 6, replica: 5
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -619.187051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.187051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.509428 (E_RNA)
where:
Base-Base interactions energy: -429.301
where: short stacking energy: -172.064
Base-Backbone interact. energy: -0.156
local terms energy: -190.051934
where:
bonds (distance) C4'-P energy: -36.878
bonds (distance) P-C4' energy: -32.499
flat angles C4'-P-C4' energy: -43.087
flat angles P-C4'-P energy: -28.997
tors. eta vs tors. theta energy: -48.591
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: 210
Temperature: 1.200000
Total energy: -600.994752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.711914 (E_RNA)
where:
Base-Base interactions energy: -418.644
where: short stacking energy: -173.956
Base-Backbone interact. energy: -0.064
local terms energy: -183.004145
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -42.618
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -50.445
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: 10
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -617.253204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.253204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.378183 (E_RNA)
where:
Base-Base interactions energy: -421.881
where: short stacking energy: -173.778
Base-Backbone interact. energy: -0.445
local terms energy: -196.052393
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -39.533
flat angles C4'-P-C4' energy: -41.621
flat angles P-C4'-P energy: -29.708
tors. eta vs tors. theta energy: -55.850
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -550.245984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.245984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.618304 (E_RNA)
where:
Base-Base interactions energy: -385.659
where: short stacking energy: -148.975
Base-Backbone interact. energy: -0.425
local terms energy: -166.535135
where:
bonds (distance) C4'-P energy: -35.652
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -44.841
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -533.162609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.162609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.608227 (E_RNA)
where:
Base-Base interactions energy: -384.121
where: short stacking energy: -144.008
Base-Backbone interact. energy: 0.180
local terms energy: -149.667854
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -43.135
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: 1, replica: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -706.334478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.999244 (E_RNA)
where:
Base-Base interactions energy: -488.284
where: short stacking energy: -199.548
Base-Backbone interact. energy: -0.794
local terms energy: -217.921788
where:
bonds (distance) C4'-P energy: -41.461
bonds (distance) P-C4' energy: -39.163
flat angles C4'-P-C4' energy: -46.470
flat angles P-C4'-P energy: -31.979
tors. eta vs tors. theta energy: -58.849
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -691.493536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.493536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.137909 (E_RNA)
where:
Base-Base interactions energy: -475.569
where: short stacking energy: -202.059
Base-Backbone interact. energy: -0.417
local terms energy: -216.151588
where:
bonds (distance) C4'-P energy: -44.897
bonds (distance) P-C4' energy: -41.402
flat angles C4'-P-C4' energy: -44.952
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -64.653
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -681.690904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.690904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.668072 (E_RNA)
where:
Base-Base interactions energy: -482.316
where: short stacking energy: -197.612
Base-Backbone interact. energy: -1.063
local terms energy: -199.288515
where:
bonds (distance) C4'-P energy: -33.378
bonds (distance) P-C4' energy: -38.955
flat angles C4'-P-C4' energy: -48.482
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -58.247
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -667.181410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.181410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.891129 (E_RNA)
where:
Base-Base interactions energy: -459.619
where: short stacking energy: -185.242
Base-Backbone interact. energy: -0.819
local terms energy: -207.452766
where:
bonds (distance) C4'-P energy: -34.688
bonds (distance) P-C4' energy: -43.088
flat angles C4'-P-C4' energy: -42.547
flat angles P-C4'-P energy: -29.815
tors. eta vs tors. theta energy: -57.315
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -660.387427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.387427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.580498 (E_RNA)
where:
Base-Base interactions energy: -467.984
where: short stacking energy: -190.428
Base-Backbone interact. energy: -0.518
local terms energy: -192.078967
where:
bonds (distance) C4'-P energy: -33.225
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -49.449
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -57.837
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: 211
Temperature: 1.150000
Total energy: -617.395664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.395664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.815433 (E_RNA)
where:
Base-Base interactions energy: -435.355
where: short stacking energy: -182.231
Base-Backbone interact. energy: -0.513
local terms energy: -181.947150
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -29.922
tors. eta vs tors. theta energy: -54.073
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: 5
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -601.442334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.442334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.334986 (E_RNA)
where:
Base-Base interactions energy: -420.555
where: short stacking energy: -159.289
Base-Backbone interact. energy: -1.044
local terms energy: -180.735143
where:
bonds (distance) C4'-P energy: -31.416
bonds (distance) P-C4' energy: -37.822
flat angles C4'-P-C4' energy: -39.542
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -578.645785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.645785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.389331 (E_RNA)
where:
Base-Base interactions energy: -406.758
where: short stacking energy: -165.903
Base-Backbone interact. energy: -0.682
local terms energy: -171.949544
where:
bonds (distance) C4'-P energy: -35.095
bonds (distance) P-C4' energy: -34.557
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -567.511747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.789136 (E_RNA)
where:
Base-Base interactions energy: -413.085
where: short stacking energy: -166.448
Base-Backbone interact. energy: -0.728
local terms energy: -153.976099
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -20.429
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -41.431
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: 10, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -530.573092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.624834 (E_RNA)
where:
Base-Base interactions energy: -357.284
where: short stacking energy: -157.159
Base-Backbone interact. energy: -0.565
local terms energy: -178.775951
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -45.699
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 6.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -706.868901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.868901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.378667 (E_RNA)
where:
Base-Base interactions energy: -482.596
where: short stacking energy: -206.509
Base-Backbone interact. energy: 0.717
local terms energy: -225.499558
where:
bonds (distance) C4'-P energy: -42.177
bonds (distance) P-C4' energy: -41.804
flat angles C4'-P-C4' energy: -42.412
flat angles P-C4'-P energy: -38.356
tors. eta vs tors. theta energy: -60.750
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: 1
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -686.954063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.212813 (E_RNA)
where:
Base-Base interactions energy: -460.913
where: short stacking energy: -192.022
Base-Backbone interact. energy: -0.963
local terms energy: -225.337228
where:
bonds (distance) C4'-P energy: -42.758
bonds (distance) P-C4' energy: -43.315
flat angles C4'-P-C4' energy: -48.426
flat angles P-C4'-P energy: -32.624
tors. eta vs tors. theta energy: -58.215
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: 3, replica: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -689.067348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.067348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.443252 (E_RNA)
where:
Base-Base interactions energy: -475.014
where: short stacking energy: -188.134
Base-Backbone interact. energy: -1.440
local terms energy: -212.989198
where:
bonds (distance) C4'-P energy: -40.926
bonds (distance) P-C4' energy: -45.083
flat angles C4'-P-C4' energy: -43.104
flat angles P-C4'-P energy: -29.842
tors. eta vs tors. theta energy: -54.034
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: 4
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -655.460997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.840827 (E_RNA)
where:
Base-Base interactions energy: -460.504
where: short stacking energy: -181.419
Base-Backbone interact. energy: 0.214
local terms energy: -195.551490
where:
bonds (distance) C4'-P energy: -38.173
bonds (distance) P-C4' energy: -39.137
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -30.026
tors. eta vs tors. theta energy: -53.236
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: 8
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -638.322822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.322822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.957395 (E_RNA)
where:
Base-Base interactions energy: -433.173
where: short stacking energy: -171.212
Base-Backbone interact. energy: -0.512
local terms energy: -205.272189
where:
bonds (distance) C4'-P energy: -37.279
bonds (distance) P-C4' energy: -40.874
flat angles C4'-P-C4' energy: -45.245
flat angles P-C4'-P energy: -28.502
tors. eta vs tors. theta energy: -53.373
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: 6
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -631.839638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.839638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.146392 (E_RNA)
where:
Base-Base interactions energy: -441.855
where: short stacking energy: -186.351
Base-Backbone interact. energy: -0.389
local terms energy: -189.902720
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -34.878
flat angles C4'-P-C4' energy: -40.782
flat angles P-C4'-P energy: -30.950
tors. eta vs tors. theta energy: -57.433
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: 3
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -615.878411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.767854 (E_RNA)
where:
Base-Base interactions energy: -430.460
where: short stacking energy: -167.964
Base-Backbone interact. energy: -1.282
local terms energy: -187.025501
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -40.514
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -30.618
tors. eta vs tors. theta energy: -53.354
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: 8, replica: 5
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -589.948013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.948013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.506776 (E_RNA)
where:
Base-Base interactions energy: -402.748
where: short stacking energy: -163.380
Base-Backbone interact. energy: -0.416
local terms energy: -187.342809
where:
bonds (distance) C4'-P energy: -37.009
bonds (distance) P-C4' energy: -35.065
flat angles C4'-P-C4' energy: -41.392
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -49.067
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: 9, replica: 10
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -572.685612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.685612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.508909 (E_RNA)
where:
Base-Base interactions energy: -401.994
where: short stacking energy: -161.688
Base-Backbone interact. energy: -0.386
local terms energy: -171.129493
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -40.651
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -46.854
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: 2
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -497.813245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.813245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.052223 (E_RNA)
where:
Base-Base interactions energy: -359.000
where: short stacking energy: -133.691
Base-Backbone interact. energy: -0.176
local terms energy: -141.876858
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -37.192
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -32.259
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -704.199260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.199260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.413936 (E_RNA)
where:
Base-Base interactions energy: -484.963
where: short stacking energy: -193.173
Base-Backbone interact. energy: -0.360
local terms energy: -219.090922
where:
bonds (distance) C4'-P energy: -41.654
bonds (distance) P-C4' energy: -41.438
flat angles C4'-P-C4' energy: -44.688
flat angles P-C4'-P energy: -28.236
tors. eta vs tors. theta energy: -63.074
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: 2, replica: 1
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -688.772131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.772131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.170842 (E_RNA)
where:
Base-Base interactions energy: -475.572
where: short stacking energy: -206.830
Base-Backbone interact. energy: 0.133
local terms energy: -213.731589
where:
bonds (distance) C4'-P energy: -41.916
bonds (distance) P-C4' energy: -38.207
flat angles C4'-P-C4' energy: -46.306
flat angles P-C4'-P energy: -28.801
tors. eta vs tors. theta energy: -58.501
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: 3, replica: 9
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -663.474136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.474136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.866369 (E_RNA)
where:
Base-Base interactions energy: -470.931
where: short stacking energy: -186.920
Base-Backbone interact. energy: -1.175
local terms energy: -191.760056
where:
bonds (distance) C4'-P energy: -34.652
bonds (distance) P-C4' energy: -36.579
flat angles C4'-P-C4' energy: -38.425
flat angles P-C4'-P energy: -27.162
tors. eta vs tors. theta energy: -54.942
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -662.550810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.550810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.349534 (E_RNA)
where:
Base-Base interactions energy: -477.886
where: short stacking energy: -181.790
Base-Backbone interact. energy: -0.370
local terms energy: -185.093521
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -40.851
flat angles C4'-P-C4' energy: -40.334
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -50.454
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: 8
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -644.907810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.907810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.182694 (E_RNA)
where:
Base-Base interactions energy: -445.309
where: short stacking energy: -183.655
Base-Backbone interact. energy: 0.218
local terms energy: -201.091726
where:
bonds (distance) C4'-P energy: -37.676
bonds (distance) P-C4' energy: -39.980
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -28.419
tors. eta vs tors. theta energy: -57.157
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: 6, replica: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -647.869630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.869630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.403533 (E_RNA)
where:
Base-Base interactions energy: -438.006
where: short stacking energy: -170.092
Base-Backbone interact. energy: -1.128
local terms energy: -209.269868
where:
bonds (distance) C4'-P energy: -36.044
bonds (distance) P-C4' energy: -37.493
flat angles C4'-P-C4' energy: -44.808
flat angles P-C4'-P energy: -36.278
tors. eta vs tors. theta energy: -54.647
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: 7, replica: 3
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -598.760319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.760319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.441698 (E_RNA)
where:
Base-Base interactions energy: -426.159
where: short stacking energy: -173.006
Base-Backbone interact. energy: 1.674
local terms energy: -175.956102
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -35.075
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -591.273937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.273937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.145269 (E_RNA)
where:
Base-Base interactions energy: -404.296
where: short stacking energy: -168.152
Base-Backbone interact. energy: -2.146
local terms energy: -185.703367
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -36.904
flat angles C4'-P-C4' energy: -39.993
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -52.516
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: 9, replica: 10
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -560.438169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.438169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.352437 (E_RNA)
where:
Base-Base interactions energy: -403.755
where: short stacking energy: -162.647
Base-Backbone interact. energy: -0.940
local terms energy: -156.657778
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -40.940
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -42.031
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: 10, replica: 2
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -507.087222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.666251 (E_RNA)
where:
Base-Base interactions energy: -342.868
where: short stacking energy: -137.438
Base-Backbone interact. energy: -0.383
local terms energy: -170.415348
where:
bonds (distance) C4'-P energy: -33.404
bonds (distance) P-C4' energy: -38.682
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -699.438035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.438035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.026442 (E_RNA)
where:
Base-Base interactions energy: -483.623
where: short stacking energy: -187.181
Base-Backbone interact. energy: 0.829
local terms energy: -217.232263
where:
bonds (distance) C4'-P energy: -41.037
bonds (distance) P-C4' energy: -38.526
flat angles C4'-P-C4' energy: -48.057
flat angles P-C4'-P energy: -29.488
tors. eta vs tors. theta energy: -60.125
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: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -679.304309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.304309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.677176 (E_RNA)
where:
Base-Base interactions energy: -465.396
where: short stacking energy: -197.761
Base-Backbone interact. energy: -0.434
local terms energy: -213.846637
where:
bonds (distance) C4'-P energy: -38.914
bonds (distance) P-C4' energy: -44.501
flat angles C4'-P-C4' energy: -44.319
flat angles P-C4'-P energy: -26.294
tors. eta vs tors. theta energy: -59.817
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -675.719101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.363567 (E_RNA)
where:
Base-Base interactions energy: -465.067
where: short stacking energy: -184.807
Base-Backbone interact. energy: -0.152
local terms energy: -211.144175
where:
bonds (distance) C4'-P energy: -42.178
bonds (distance) P-C4' energy: -42.065
flat angles C4'-P-C4' energy: -47.004
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -57.197
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: 4, replica: 9
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -652.025180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.025180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.835668 (E_RNA)
where:
Base-Base interactions energy: -454.495
where: short stacking energy: -178.738
Base-Backbone interact. energy: -2.108
local terms energy: -196.232899
where:
bonds (distance) C4'-P energy: -36.040
bonds (distance) P-C4' energy: -35.200
flat angles C4'-P-C4' energy: -39.033
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -54.681
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: 6
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -637.926772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.926772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.159165 (E_RNA)
where:
Base-Base interactions energy: -456.553
where: short stacking energy: -172.978
Base-Backbone interact. energy: -1.509
local terms energy: -181.096952
where:
bonds (distance) C4'-P energy: -32.708
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -41.939
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -52.769
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: 6, replica: 8
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -645.644294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.644294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.236503 (E_RNA)
where:
Base-Base interactions energy: -445.499
where: short stacking energy: -185.357
Base-Backbone interact. energy: 0.037
local terms energy: -200.774090
where:
bonds (distance) C4'-P energy: -40.230
bonds (distance) P-C4' energy: -35.920
flat angles C4'-P-C4' energy: -40.657
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -58.624
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -618.075167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.637598 (E_RNA)
where:
Base-Base interactions energy: -429.022
where: short stacking energy: -167.053
Base-Backbone interact. energy: -0.331
local terms energy: -189.284417
where:
bonds (distance) C4'-P energy: -30.012
bonds (distance) P-C4' energy: -35.029
flat angles C4'-P-C4' energy: -43.407
flat angles P-C4'-P energy: -30.068
tors. eta vs tors. theta energy: -50.768
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: 5
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -595.117665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.117665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.438265 (E_RNA)
where:
Base-Base interactions energy: -420.466
where: short stacking energy: -180.540
Base-Backbone interact. energy: -0.630
local terms energy: -174.342929
where:
bonds (distance) C4'-P energy: -33.432
bonds (distance) P-C4' energy: -33.318
flat angles C4'-P-C4' energy: -35.323
flat angles P-C4'-P energy: -15.462
tors. eta vs tors. theta energy: -56.808
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -560.777626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.777626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.219327 (E_RNA)
where:
Base-Base interactions energy: -404.106
where: short stacking energy: -139.864
Base-Backbone interact. energy: 1.921
local terms energy: -159.034151
where:
bonds (distance) C4'-P energy: -29.890
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -37.935
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -38.397
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: 10, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -508.148323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.148323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.911790 (E_RNA)
where:
Base-Base interactions energy: -349.011
where: short stacking energy: -141.222
Base-Backbone interact. energy: 1.965
local terms energy: -164.866014
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -36.399
flat angles C4'-P-C4' energy: -35.202
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -43.391
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -700.989920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.989920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.022084 (E_RNA)
where:
Base-Base interactions energy: -484.137
where: short stacking energy: -201.490
Base-Backbone interact. energy: -0.490
local terms energy: -216.395536
where:
bonds (distance) C4'-P energy: -38.824
bonds (distance) P-C4' energy: -38.025
flat angles C4'-P-C4' energy: -46.602
flat angles P-C4'-P energy: -29.271
tors. eta vs tors. theta energy: -63.673
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -677.249080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.249080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.643792 (E_RNA)
where:
Base-Base interactions energy: -477.918
where: short stacking energy: -186.650
Base-Backbone interact. energy: -0.348
local terms energy: -199.377827
where:
bonds (distance) C4'-P energy: -35.826
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -46.946
flat angles P-C4'-P energy: -27.924
tors. eta vs tors. theta energy: -53.186
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -672.178639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.178639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.062814 (E_RNA)
where:
Base-Base interactions energy: -459.608
where: short stacking energy: -204.395
Base-Backbone interact. energy: -0.752
local terms energy: -212.703311
where:
bonds (distance) C4'-P energy: -35.078
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -49.220
flat angles P-C4'-P energy: -32.614
tors. eta vs tors. theta energy: -58.693
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: 4, replica: 6
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -658.565502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.565502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.915698 (E_RNA)
where:
Base-Base interactions energy: -469.083
where: short stacking energy: -183.873
Base-Backbone interact. energy: 0.113
local terms energy: -189.945186
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -38.243
flat angles C4'-P-C4' energy: -39.720
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -57.345
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -650.139441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.139441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.473153 (E_RNA)
where:
Base-Base interactions energy: -454.682
where: short stacking energy: -183.446
Base-Backbone interact. energy: -1.652
local terms energy: -195.139408
where:
bonds (distance) C4'-P energy: -41.356
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -37.376
flat angles P-C4'-P energy: -30.738
tors. eta vs tors. theta energy: -51.971
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -628.998176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.998176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.811416 (E_RNA)
where:
Base-Base interactions energy: -442.987
where: short stacking energy: -183.096
Base-Backbone interact. energy: 1.838
local terms energy: -188.662760
where:
bonds (distance) C4'-P energy: -31.365
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -41.509
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -58.757
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: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -616.566719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.566719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.998853 (E_RNA)
where:
Base-Base interactions energy: -429.869
where: short stacking energy: -179.128
Base-Backbone interact. energy: -0.365
local terms energy: -186.764941
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -37.748
flat angles C4'-P-C4' energy: -41.577
flat angles P-C4'-P energy: -31.076
tors. eta vs tors. theta energy: -48.206
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: 8, replica: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -608.536157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.536157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.092267 (E_RNA)
where:
Base-Base interactions energy: -425.023
where: short stacking energy: -177.767
Base-Backbone interact. energy: -0.432
local terms energy: -184.637216
where:
bonds (distance) C4'-P energy: -39.542
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -38.605
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -56.436
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -583.509263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.509263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.415867 (E_RNA)
where:
Base-Base interactions energy: -405.887
where: short stacking energy: -163.027
Base-Backbone interact. energy: -0.591
local terms energy: -178.937634
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -41.829
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -48.308
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -530.397682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.397682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.987052 (E_RNA)
where:
Base-Base interactions energy: -376.726
where: short stacking energy: -144.021
Base-Backbone interact. energy: -0.137
local terms energy: -155.123306
where:
bonds (distance) C4'-P energy: -36.040
bonds (distance) P-C4' energy: -23.388
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -28.280
tors. eta vs tors. theta energy: -37.108
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -689.890531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.647298 (E_RNA)
where:
Base-Base interactions energy: -476.735
where: short stacking energy: -190.176
Base-Backbone interact. energy: -2.460
local terms energy: -211.452288
where:
bonds (distance) C4'-P energy: -37.957
bonds (distance) P-C4' energy: -40.006
flat angles C4'-P-C4' energy: -38.499
flat angles P-C4'-P energy: -34.479
tors. eta vs tors. theta energy: -60.512
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: 2, replica: 1
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -683.189949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.189949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.653413 (E_RNA)
where:
Base-Base interactions energy: -468.127
where: short stacking energy: -198.874
Base-Backbone interact. energy: -3.149
local terms energy: -212.377973
where:
bonds (distance) C4'-P energy: -37.612
bonds (distance) P-C4' energy: -41.060
flat angles C4'-P-C4' energy: -44.938
flat angles P-C4'-P energy: -34.659
tors. eta vs tors. theta energy: -54.109
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: 6
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -672.494624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.494624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.796857 (E_RNA)
where:
Base-Base interactions energy: -474.878
where: short stacking energy: -183.781
Base-Backbone interact. energy: -0.689
local terms energy: -197.229983
where:
bonds (distance) C4'-P energy: -30.912
bonds (distance) P-C4' energy: -39.954
flat angles C4'-P-C4' energy: -40.312
flat angles P-C4'-P energy: -27.988
tors. eta vs tors. theta energy: -58.064
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -674.044928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.044928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.496052 (E_RNA)
where:
Base-Base interactions energy: -462.486
where: short stacking energy: -190.080
Base-Backbone interact. energy: -0.653
local terms energy: -212.356918
where:
bonds (distance) C4'-P energy: -42.380
bonds (distance) P-C4' energy: -36.514
flat angles C4'-P-C4' energy: -42.020
flat angles P-C4'-P energy: -32.224
tors. eta vs tors. theta energy: -59.219
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -645.718505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.718505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.237919 (E_RNA)
where:
Base-Base interactions energy: -452.811
where: short stacking energy: -174.848
Base-Backbone interact. energy: -1.222
local terms energy: -192.205015
where:
bonds (distance) C4'-P energy: -43.026
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -39.842
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -51.650
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -650.077163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.077163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.600722 (E_RNA)
where:
Base-Base interactions energy: -451.040
where: short stacking energy: -191.693
Base-Backbone interact. energy: -0.747
local terms energy: -198.813322
where:
bonds (distance) C4'-P energy: -33.791
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -45.775
flat angles P-C4'-P energy: -27.008
tors. eta vs tors. theta energy: -61.616
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -615.025154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.025154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.641319 (E_RNA)
where:
Base-Base interactions energy: -434.011
where: short stacking energy: -181.514
Base-Backbone interact. energy: -0.415
local terms energy: -181.215680
where:
bonds (distance) C4'-P energy: -40.046
bonds (distance) P-C4' energy: -27.414
flat angles C4'-P-C4' energy: -36.300
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -57.209
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: 3
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -595.037907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.668015 (E_RNA)
where:
Base-Base interactions energy: -424.367
where: short stacking energy: -174.801
Base-Backbone interact. energy: -0.426
local terms energy: -170.874513
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -39.891
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -49.834
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: 5
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -581.948600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.948600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.066602 (E_RNA)
where:
Base-Base interactions energy: -398.168
where: short stacking energy: -159.313
Base-Backbone interact. energy: -0.526
local terms energy: -185.372848
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -36.830
flat angles C4'-P-C4' energy: -38.032
flat angles P-C4'-P energy: -30.671
tors. eta vs tors. theta energy: -46.236
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -524.581321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.581321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.657258 (E_RNA)
where:
Base-Base interactions energy: -361.108
where: short stacking energy: -150.972
Base-Backbone interact. energy: -0.704
local terms energy: -170.845359
where:
bonds (distance) C4'-P energy: -35.096
bonds (distance) P-C4' energy: -40.698
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -703.355388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.412733 (E_RNA)
where:
Base-Base interactions energy: -500.581
where: short stacking energy: -194.770
Base-Backbone interact. energy: 0.225
local terms energy: -203.057103
where:
bonds (distance) C4'-P energy: -42.649
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -45.549
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -56.265
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -689.765292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.728301 (E_RNA)
where:
Base-Base interactions energy: -480.733
where: short stacking energy: -194.713
Base-Backbone interact. energy: -0.074
local terms energy: -209.921665
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -36.908
flat angles C4'-P-C4' energy: -44.526
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -62.034
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: 3, replica: 6
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -680.928462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.928462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.427942 (E_RNA)
where:
Base-Base interactions energy: -488.367
where: short stacking energy: -201.182
Base-Backbone interact. energy: -0.960
local terms energy: -192.100602
where:
bonds (distance) C4'-P energy: -40.273
bonds (distance) P-C4' energy: -23.138
flat angles C4'-P-C4' energy: -40.311
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -61.714
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -661.248251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.248251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.931328 (E_RNA)
where:
Base-Base interactions energy: -454.504
where: short stacking energy: -191.481
Base-Backbone interact. energy: -0.874
local terms energy: -206.553294
where:
bonds (distance) C4'-P energy: -33.022
bonds (distance) P-C4' energy: -40.499
flat angles C4'-P-C4' energy: -42.811
flat angles P-C4'-P energy: -33.411
tors. eta vs tors. theta energy: -56.812
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -657.556036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.556036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.516066 (E_RNA)
where:
Base-Base interactions energy: -462.492
where: short stacking energy: -186.455
Base-Backbone interact. energy: -1.033
local terms energy: -194.991262
where:
bonds (distance) C4'-P energy: -42.346
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -37.839
flat angles P-C4'-P energy: -29.356
tors. eta vs tors. theta energy: -56.231
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -625.260314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.260314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.547693 (E_RNA)
where:
Base-Base interactions energy: -447.695
where: short stacking energy: -175.840
Base-Backbone interact. energy: 1.323
local terms energy: -180.176120
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -38.967
flat angles C4'-P-C4' energy: -37.442
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -52.074
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -639.708731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.708731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.284281 (E_RNA)
where:
Base-Base interactions energy: -452.861
where: short stacking energy: -178.880
Base-Backbone interact. energy: 0.619
local terms energy: -188.042410
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -45.833
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -57.317
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: 5
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -588.236457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.236457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.689505 (E_RNA)
where:
Base-Base interactions energy: -419.866
where: short stacking energy: -166.580
Base-Backbone interact. energy: -0.145
local terms energy: -169.678881
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -38.133
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -49.455
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: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -578.117604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.117604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.923092 (E_RNA)
where:
Base-Base interactions energy: -407.424
where: short stacking energy: -172.882
Base-Backbone interact. energy: -0.129
local terms energy: -171.369948
where:
bonds (distance) C4'-P energy: -35.898
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -27.187
tors. eta vs tors. theta energy: -48.490
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: 10, replica: 2
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -558.519816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.519816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.903447 (E_RNA)
where:
Base-Base interactions energy: -397.766
where: short stacking energy: -159.207
Base-Backbone interact. energy: -1.189
local terms energy: -159.947655
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -18.576
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -27.108
tors. eta vs tors. theta energy: -50.233
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: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -700.603004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.603004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.775801 (E_RNA)
where:
Base-Base interactions energy: -482.690
where: short stacking energy: -180.508
Base-Backbone interact. energy: -0.681
local terms energy: -217.404810
where:
bonds (distance) C4'-P energy: -46.413
bonds (distance) P-C4' energy: -41.800
flat angles C4'-P-C4' energy: -43.904
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -60.284
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: 2, replica: 1
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -691.100871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.785899 (E_RNA)
where:
Base-Base interactions energy: -478.643
where: short stacking energy: -198.075
Base-Backbone interact. energy: -0.525
local terms energy: -212.618133
where:
bonds (distance) C4'-P energy: -45.361
bonds (distance) P-C4' energy: -46.024
flat angles C4'-P-C4' energy: -45.322
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -57.264
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -668.572493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.572493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.826968 (E_RNA)
where:
Base-Base interactions energy: -460.653
where: short stacking energy: -198.762
Base-Backbone interact. energy: -0.549
local terms energy: -207.625618
where:
bonds (distance) C4'-P energy: -40.477
bonds (distance) P-C4' energy: -37.808
flat angles C4'-P-C4' energy: -38.214
flat angles P-C4'-P energy: -35.661
tors. eta vs tors. theta energy: -55.465
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: 6
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -663.403100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.403100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.658912 (E_RNA)
where:
Base-Base interactions energy: -459.224
where: short stacking energy: -186.982
Base-Backbone interact. energy: -0.044
local terms energy: -205.390756
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -46.884
flat angles C4'-P-C4' energy: -38.922
flat angles P-C4'-P energy: -32.600
tors. eta vs tors. theta energy: -57.650
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -666.418704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.418704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.114763 (E_RNA)
where:
Base-Base interactions energy: -470.502
where: short stacking energy: -187.668
Base-Backbone interact. energy: -0.490
local terms energy: -196.123313
where:
bonds (distance) C4'-P energy: -33.727
bonds (distance) P-C4' energy: -41.957
flat angles C4'-P-C4' energy: -39.690
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -53.132
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -642.224609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.224609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.126667 (E_RNA)
where:
Base-Base interactions energy: -439.529
where: short stacking energy: -177.891
Base-Backbone interact. energy: 0.727
local terms energy: -204.324696
where:
bonds (distance) C4'-P energy: -39.926
bonds (distance) P-C4' energy: -37.580
flat angles C4'-P-C4' energy: -46.404
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -56.032
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -625.692107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.692107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.068515 (E_RNA)
where:
Base-Base interactions energy: -437.194
where: short stacking energy: -174.187
Base-Backbone interact. energy: -1.687
local terms energy: -187.186900
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -38.485
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -31.179
tors. eta vs tors. theta energy: -54.032
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: 8, replica: 5
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -587.991034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.991034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.430425 (E_RNA)
where:
Base-Base interactions energy: -413.342
where: short stacking energy: -173.461
Base-Backbone interact. energy: -0.724
local terms energy: -174.364422
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -35.769
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -52.508
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: 9, replica: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -600.909376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.169512 (E_RNA)
where:
Base-Base interactions energy: -417.862
where: short stacking energy: -171.410
Base-Backbone interact. energy: -1.167
local terms energy: -183.140722
where:
bonds (distance) C4'-P energy: -42.339
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -37.695
flat angles P-C4'-P energy: -27.030
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -524.708970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.708970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.467360 (E_RNA)
where:
Base-Base interactions energy: -360.486
where: short stacking energy: -145.608
Base-Backbone interact. energy: -0.704
local terms energy: -164.277845
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -44.905
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: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -703.097966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.097966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.407396 (E_RNA)
where:
Base-Base interactions energy: -477.587
where: short stacking energy: -198.605
Base-Backbone interact. energy: -0.593
local terms energy: -225.227021
where:
bonds (distance) C4'-P energy: -43.968
bonds (distance) P-C4' energy: -45.443
flat angles C4'-P-C4' energy: -47.991
flat angles P-C4'-P energy: -28.249
tors. eta vs tors. theta energy: -59.576
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: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -673.093642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.619605 (E_RNA)
where:
Base-Base interactions energy: -459.670
where: short stacking energy: -187.851
Base-Backbone interact. energy: -1.040
local terms energy: -212.909815
where:
bonds (distance) C4'-P energy: -37.433
bonds (distance) P-C4' energy: -38.552
flat angles C4'-P-C4' energy: -50.197
flat angles P-C4'-P energy: -29.520
tors. eta vs tors. theta energy: -57.207
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: 3, replica: 1
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -677.302198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.302198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.767498 (E_RNA)
where:
Base-Base interactions energy: -473.430
where: short stacking energy: -194.395
Base-Backbone interact. energy: -1.456
local terms energy: -202.881806
where:
bonds (distance) C4'-P energy: -36.463
bonds (distance) P-C4' energy: -37.790
flat angles C4'-P-C4' energy: -47.613
flat angles P-C4'-P energy: -26.654
tors. eta vs tors. theta energy: -54.362
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: 219
Temperature: 1.050000
Total energy: -651.773831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.773831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.363222 (E_RNA)
where:
Base-Base interactions energy: -460.821
where: short stacking energy: -181.557
Base-Backbone interact. energy: 0.339
local terms energy: -191.881413
where:
bonds (distance) C4'-P energy: -32.527
bonds (distance) P-C4' energy: -35.044
flat angles C4'-P-C4' energy: -40.710
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -56.856
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: 10
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -644.419726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.419726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.643440 (E_RNA)
where:
Base-Base interactions energy: -455.953
where: short stacking energy: -176.622
Base-Backbone interact. energy: 3.299
local terms energy: -191.989254
where:
bonds (distance) C4'-P energy: -34.545
bonds (distance) P-C4' energy: -37.277
flat angles C4'-P-C4' energy: -41.756
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -54.994
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: 7
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -644.926520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.926520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.592912 (E_RNA)
where:
Base-Base interactions energy: -456.923
where: short stacking energy: -191.074
Base-Backbone interact. energy: 1.743
local terms energy: -190.413139
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -39.008
flat angles C4'-P-C4' energy: -41.702
flat angles P-C4'-P energy: -31.325
tors. eta vs tors. theta energy: -55.473
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -624.662337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.662337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.009113 (E_RNA)
where:
Base-Base interactions energy: -441.816
where: short stacking energy: -191.532
Base-Backbone interact. energy: 0.776
local terms energy: -183.969082
where:
bonds (distance) C4'-P energy: -30.664
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -42.593
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -52.444
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: 5
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -597.589096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.589096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.935567 (E_RNA)
where:
Base-Base interactions energy: -421.278
where: short stacking energy: -167.116
Base-Backbone interact. energy: 2.447
local terms energy: -179.104648
where:
bonds (distance) C4'-P energy: -33.234
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -40.597
flat angles P-C4'-P energy: -33.618
tors. eta vs tors. theta energy: -49.789
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: 9, replica: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -571.631285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.631285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.522366 (E_RNA)
where:
Base-Base interactions energy: -392.825
where: short stacking energy: -159.060
Base-Backbone interact. energy: 0.249
local terms energy: -179.946492
where:
bonds (distance) C4'-P energy: -35.650
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -36.094
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -53.746
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: 10, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -514.607223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.607223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.198469 (E_RNA)
where:
Base-Base interactions energy: -352.965
where: short stacking energy: -148.011
Base-Backbone interact. energy: -0.640
local terms energy: -165.593761
where:
bonds (distance) C4'-P energy: -37.384
bonds (distance) P-C4' energy: -41.964
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -685.987444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.987444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.535208 (E_RNA)
where:
Base-Base interactions energy: -469.958
where: short stacking energy: -198.768
Base-Backbone interact. energy: -0.244
local terms energy: -216.333013
where:
bonds (distance) C4'-P energy: -36.142
bonds (distance) P-C4' energy: -39.112
flat angles C4'-P-C4' energy: -46.100
flat angles P-C4'-P energy: -35.392
tors. eta vs tors. theta energy: -59.587
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: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -692.295116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.295116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.871579 (E_RNA)
where:
Base-Base interactions energy: -477.931
where: short stacking energy: -194.563
Base-Backbone interact. energy: -1.815
local terms energy: -213.125183
where:
bonds (distance) C4'-P energy: -42.300
bonds (distance) P-C4' energy: -38.093
flat angles C4'-P-C4' energy: -42.586
flat angles P-C4'-P energy: -27.120
tors. eta vs tors. theta energy: -63.027
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -684.335912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.335912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.438000 (E_RNA)
where:
Base-Base interactions energy: -473.658
where: short stacking energy: -192.695
Base-Backbone interact. energy: 0.036
local terms energy: -210.816340
where:
bonds (distance) C4'-P energy: -42.289
bonds (distance) P-C4' energy: -36.620
flat angles C4'-P-C4' energy: -48.259
flat angles P-C4'-P energy: -29.052
tors. eta vs tors. theta energy: -54.597
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: 6
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -646.574349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.574349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.442885 (E_RNA)
where:
Base-Base interactions energy: -441.713
where: short stacking energy: -177.870
Base-Backbone interact. energy: 1.104
local terms energy: -206.833533
where:
bonds (distance) C4'-P energy: -39.718
bonds (distance) P-C4' energy: -43.922
flat angles C4'-P-C4' energy: -40.606
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -55.834
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: 10
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -640.943387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.943387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.779297 (E_RNA)
where:
Base-Base interactions energy: -460.410
where: short stacking energy: -179.463
Base-Backbone interact. energy: 1.657
local terms energy: -183.026422
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -35.692
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -56.347
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: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -626.687334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.687334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.125231 (E_RNA)
where:
Base-Base interactions energy: -430.808
where: short stacking energy: -173.923
Base-Backbone interact. energy: -0.583
local terms energy: -195.734824
where:
bonds (distance) C4'-P energy: -34.038
bonds (distance) P-C4' energy: -41.774
flat angles C4'-P-C4' energy: -42.427
flat angles P-C4'-P energy: -30.369
tors. eta vs tors. theta energy: -47.127
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: 7, replica: 5
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -605.790071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.790071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.508787 (E_RNA)
where:
Base-Base interactions energy: -405.646
where: short stacking energy: -172.137
Base-Backbone interact. energy: -0.604
local terms energy: -200.258664
where:
bonds (distance) C4'-P energy: -43.641
bonds (distance) P-C4' energy: -39.644
flat angles C4'-P-C4' energy: -39.273
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -51.143
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -617.486046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.486046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.441548 (E_RNA)
where:
Base-Base interactions energy: -433.689
where: short stacking energy: -178.794
Base-Backbone interact. energy: -0.383
local terms energy: -184.369592
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -44.276
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -53.716
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -572.350438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.754792 (E_RNA)
where:
Base-Base interactions energy: -398.111
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.302
local terms energy: -177.341902
where:
bonds (distance) C4'-P energy: -31.110
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -39.663
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -541.181106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.642776 (E_RNA)
where:
Base-Base interactions energy: -350.353
where: short stacking energy: -155.263
Base-Backbone interact. energy: -0.654
local terms energy: -191.635761
where:
bonds (distance) C4'-P energy: -39.112
bonds (distance) P-C4' energy: -42.825
flat angles C4'-P-C4' energy: -40.281
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -689.852802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.852802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.586497 (E_RNA)
where:
Base-Base interactions energy: -461.190
where: short stacking energy: -187.339
Base-Backbone interact. energy: 1.392
local terms energy: -230.788031
where:
bonds (distance) C4'-P energy: -44.338
bonds (distance) P-C4' energy: -48.058
flat angles C4'-P-C4' energy: -49.020
flat angles P-C4'-P energy: -33.572
tors. eta vs tors. theta energy: -55.800
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -705.721734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.721734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.103787 (E_RNA)
where:
Base-Base interactions energy: -496.695
where: short stacking energy: -191.116
Base-Backbone interact. energy: -0.915
local terms energy: -208.493840
where:
bonds (distance) C4'-P energy: -37.848
bonds (distance) P-C4' energy: -39.157
flat angles C4'-P-C4' energy: -45.840
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -56.469
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: 3, replica: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -671.218730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.218730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.433943 (E_RNA)
where:
Base-Base interactions energy: -467.809
where: short stacking energy: -187.548
Base-Backbone interact. energy: 0.046
local terms energy: -203.670779
where:
bonds (distance) C4'-P energy: -37.412
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -44.760
flat angles P-C4'-P energy: -35.635
tors. eta vs tors. theta energy: -55.509
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: 10
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -662.423630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.423630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.024522 (E_RNA)
where:
Base-Base interactions energy: -468.055
where: short stacking energy: -183.658
Base-Backbone interact. energy: 0.562
local terms energy: -195.532261
where:
bonds (distance) C4'-P energy: -34.477
bonds (distance) P-C4' energy: -38.184
flat angles C4'-P-C4' energy: -38.696
flat angles P-C4'-P energy: -29.409
tors. eta vs tors. theta energy: -54.766
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -652.241426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.241426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.543310 (E_RNA)
where:
Base-Base interactions energy: -446.819
where: short stacking energy: -174.052
Base-Backbone interact. energy: -0.377
local terms energy: -205.346495
where:
bonds (distance) C4'-P energy: -34.656
bonds (distance) P-C4' energy: -37.794
flat angles C4'-P-C4' energy: -42.159
flat angles P-C4'-P energy: -31.613
tors. eta vs tors. theta energy: -59.125
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: 5
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -631.453518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.453518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.659301 (E_RNA)
where:
Base-Base interactions energy: -440.881
where: short stacking energy: -184.628
Base-Backbone interact. energy: -0.245
local terms energy: -191.533106
where:
bonds (distance) C4'-P energy: -32.822
bonds (distance) P-C4' energy: -41.439
flat angles C4'-P-C4' energy: -36.856
flat angles P-C4'-P energy: -24.988
tors. eta vs tors. theta energy: -55.427
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -600.429646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.429646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.261209 (E_RNA)
where:
Base-Base interactions energy: -412.742
where: short stacking energy: -165.086
Base-Backbone interact. energy: -0.293
local terms energy: -188.226550
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -37.276
flat angles C4'-P-C4' energy: -42.908
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -53.059
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: 3
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -567.248740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.967399 (E_RNA)
where:
Base-Base interactions energy: -409.587
where: short stacking energy: -170.334
Base-Backbone interact. energy: -0.270
local terms energy: -159.110257
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -578.557485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.557485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.082899 (E_RNA)
where:
Base-Base interactions energy: -411.909
where: short stacking energy: -157.532
Base-Backbone interact. energy: -0.655
local terms energy: -167.518579
where:
bonds (distance) C4'-P energy: -23.363
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -41.949
flat angles P-C4'-P energy: -29.473
tors. eta vs tors. theta energy: -40.552
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -535.829914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.829914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.647763 (E_RNA)
where:
Base-Base interactions energy: -376.441
where: short stacking energy: -143.471
Base-Backbone interact. energy: 0.398
local terms energy: -160.604537
where:
bonds (distance) C4'-P energy: -30.957
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -40.670
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -46.612
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: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -700.226897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.446993 (E_RNA)
where:
Base-Base interactions energy: -474.628
where: short stacking energy: -210.707
Base-Backbone interact. energy: -0.322
local terms energy: -225.496819
where:
bonds (distance) C4'-P energy: -41.888
bonds (distance) P-C4' energy: -43.347
flat angles C4'-P-C4' energy: -41.384
flat angles P-C4'-P energy: -36.582
tors. eta vs tors. theta energy: -62.296
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -675.874427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.874427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.006357 (E_RNA)
where:
Base-Base interactions energy: -461.229
where: short stacking energy: -196.964
Base-Backbone interact. energy: -0.110
local terms energy: -214.667326
where:
bonds (distance) C4'-P energy: -37.081
bonds (distance) P-C4' energy: -44.725
flat angles C4'-P-C4' energy: -44.862
flat angles P-C4'-P energy: -26.999
tors. eta vs tors. theta energy: -61.000
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -666.950420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.950420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.626776 (E_RNA)
where:
Base-Base interactions energy: -457.985
where: short stacking energy: -185.937
Base-Backbone interact. energy: -0.264
local terms energy: -209.377756
where:
bonds (distance) C4'-P energy: -33.571
bonds (distance) P-C4' energy: -36.839
flat angles C4'-P-C4' energy: -43.890
flat angles P-C4'-P energy: -32.693
tors. eta vs tors. theta energy: -62.385
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -655.825379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.825379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.879664 (E_RNA)
where:
Base-Base interactions energy: -460.496
where: short stacking energy: -179.718
Base-Backbone interact. energy: -1.350
local terms energy: -195.033689
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -37.700
flat angles C4'-P-C4' energy: -45.936
flat angles P-C4'-P energy: -32.784
tors. eta vs tors. theta energy: -52.197
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -652.862918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.862918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.431313 (E_RNA)
where:
Base-Base interactions energy: -443.880
where: short stacking energy: -184.379
Base-Backbone interact. energy: 0.432
local terms energy: -209.982694
where:
bonds (distance) C4'-P energy: -37.218
bonds (distance) P-C4' energy: -40.458
flat angles C4'-P-C4' energy: -46.283
flat angles P-C4'-P energy: -27.923
tors. eta vs tors. theta energy: -58.101
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: 6
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -624.845891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.845891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.152932 (E_RNA)
where:
Base-Base interactions energy: -426.114
where: short stacking energy: -171.263
Base-Backbone interact. energy: 0.602
local terms energy: -199.641806
where:
bonds (distance) C4'-P energy: -36.217
bonds (distance) P-C4' energy: -40.467
flat angles C4'-P-C4' energy: -42.120
flat angles P-C4'-P energy: -30.401
tors. eta vs tors. theta energy: -50.438
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: 3
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -579.633606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.633606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.816535 (E_RNA)
where:
Base-Base interactions energy: -402.804
where: short stacking energy: -157.182
Base-Backbone interact. energy: -0.994
local terms energy: -177.018273
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -39.682
flat angles C4'-P-C4' energy: -35.629
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -46.077
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: 8, replica: 7
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -607.195226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.195226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.103873 (E_RNA)
where:
Base-Base interactions energy: -409.585
where: short stacking energy: -176.598
Base-Backbone interact. energy: -0.496
local terms energy: -198.022891
where:
bonds (distance) C4'-P energy: -32.379
bonds (distance) P-C4' energy: -45.219
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -35.285
tors. eta vs tors. theta energy: -54.686
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: 2
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -566.476993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.476993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.822792 (E_RNA)
where:
Base-Base interactions energy: -408.791
where: short stacking energy: -160.882
Base-Backbone interact. energy: -0.579
local terms energy: -158.452684
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -33.981
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -43.521
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: 10, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -567.981653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.981653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.458302 (E_RNA)
where:
Base-Base interactions energy: -405.810
where: short stacking energy: -157.322
Base-Backbone interact. energy: -0.602
local terms energy: -162.046403
where:
bonds (distance) C4'-P energy: -32.700
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -55.024
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: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -708.794408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.794408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.170268 (E_RNA)
where:
Base-Base interactions energy: -494.006
where: short stacking energy: -187.628
Base-Backbone interact. energy: -2.191
local terms energy: -212.972825
where:
bonds (distance) C4'-P energy: -36.800
bonds (distance) P-C4' energy: -42.578
flat angles C4'-P-C4' energy: -45.321
flat angles P-C4'-P energy: -35.017
tors. eta vs tors. theta energy: -53.257
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -686.581950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.581950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.223590 (E_RNA)
where:
Base-Base interactions energy: -463.181
where: short stacking energy: -192.827
Base-Backbone interact. energy: -1.593
local terms energy: -222.449164
where:
bonds (distance) C4'-P energy: -39.312
bonds (distance) P-C4' energy: -48.198
flat angles C4'-P-C4' energy: -46.764
flat angles P-C4'-P energy: -27.199
tors. eta vs tors. theta energy: -60.976
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -679.634643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.634643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.862751 (E_RNA)
where:
Base-Base interactions energy: -484.181
where: short stacking energy: -192.645
Base-Backbone interact. energy: -0.346
local terms energy: -195.336135
where:
bonds (distance) C4'-P energy: -36.852
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -44.777
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -57.732
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: 223
Temperature: 1.050000
Total energy: -671.727276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.727276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.328889 (E_RNA)
where:
Base-Base interactions energy: -460.351
where: short stacking energy: -200.726
Base-Backbone interact. energy: -1.932
local terms energy: -210.045600
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -47.310
flat angles C4'-P-C4' energy: -40.770
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -65.419
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -648.929079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.929079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.333754 (E_RNA)
where:
Base-Base interactions energy: -461.030
where: short stacking energy: -184.082
Base-Backbone interact. energy: -0.405
local terms energy: -187.898027
where:
bonds (distance) C4'-P energy: -40.329
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -37.376
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -57.883
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -631.477107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.477107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.101704 (E_RNA)
where:
Base-Base interactions energy: -439.490
where: short stacking energy: -168.565
Base-Backbone interact. energy: 0.305
local terms energy: -192.917118
where:
bonds (distance) C4'-P energy: -41.204
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -41.499
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -53.009
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -596.208516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.208516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.114837 (E_RNA)
where:
Base-Base interactions energy: -417.771
where: short stacking energy: -183.154
Base-Backbone interact. energy: 2.001
local terms energy: -181.344930
where:
bonds (distance) C4'-P energy: -35.193
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -37.463
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -610.985014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.985014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.862981 (E_RNA)
where:
Base-Base interactions energy: -434.679
where: short stacking energy: -182.379
Base-Backbone interact. energy: 3.044
local terms energy: -180.228276
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -40.605
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -50.347
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: 223
Temperature: 1.300000
Total energy: -564.585189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.604557 (E_RNA)
where:
Base-Base interactions energy: -401.446
where: short stacking energy: -153.148
Base-Backbone interact. energy: 1.172
local terms energy: -165.330350
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -37.271
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -45.935
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: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -562.090973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.060570 (E_RNA)
where:
Base-Base interactions energy: -408.710
where: short stacking energy: -152.928
Base-Backbone interact. energy: -0.360
local terms energy: -153.991168
where:
bonds (distance) C4'-P energy: -16.229
bonds (distance) P-C4' energy: -34.724
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -707.362281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.362281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.692985 (E_RNA)
where:
Base-Base interactions energy: -500.209
where: short stacking energy: -196.123
Base-Backbone interact. energy: 0.535
local terms energy: -208.019049
where:
bonds (distance) C4'-P energy: -44.927
bonds (distance) P-C4' energy: -39.336
flat angles C4'-P-C4' energy: -40.242
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -57.035
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -701.255252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.255252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.676303 (E_RNA)
where:
Base-Base interactions energy: -486.670
where: short stacking energy: -201.815
Base-Backbone interact. energy: -2.313
local terms energy: -212.693454
where:
bonds (distance) C4'-P energy: -38.190
bonds (distance) P-C4' energy: -38.715
flat angles C4'-P-C4' energy: -41.719
flat angles P-C4'-P energy: -32.387
tors. eta vs tors. theta energy: -61.682
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: 3, replica: 9
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -670.825818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.825818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.133799 (E_RNA)
where:
Base-Base interactions energy: -470.993
where: short stacking energy: -187.558
Base-Backbone interact. energy: -0.895
local terms energy: -199.244976
where:
bonds (distance) C4'-P energy: -30.867
bonds (distance) P-C4' energy: -41.967
flat angles C4'-P-C4' energy: -44.689
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -55.444
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: 5
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -665.044866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.044866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.476464 (E_RNA)
where:
Base-Base interactions energy: -464.924
where: short stacking energy: -193.787
Base-Backbone interact. energy: -0.439
local terms energy: -200.112738
where:
bonds (distance) C4'-P energy: -39.294
bonds (distance) P-C4' energy: -39.879
flat angles C4'-P-C4' energy: -38.482
flat angles P-C4'-P energy: -29.759
tors. eta vs tors. theta energy: -52.698
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -647.547549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.547549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.899370 (E_RNA)
where:
Base-Base interactions energy: -457.668
where: short stacking energy: -185.939
Base-Backbone interact. energy: -0.116
local terms energy: -190.115578
where:
bonds (distance) C4'-P energy: -31.405
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -39.719
flat angles P-C4'-P energy: -31.044
tors. eta vs tors. theta energy: -55.523
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -626.802603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.802603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.416971 (E_RNA)
where:
Base-Base interactions energy: -440.701
where: short stacking energy: -177.767
Base-Backbone interact. energy: -0.331
local terms energy: -186.385741
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -42.470
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -57.739
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -623.925406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.925406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.188404 (E_RNA)
where:
Base-Base interactions energy: -434.538
where: short stacking energy: -171.356
Base-Backbone interact. energy: -0.226
local terms energy: -189.424771
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -37.091
flat angles C4'-P-C4' energy: -45.122
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -49.911
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: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -577.540785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.540785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.961093 (E_RNA)
where:
Base-Base interactions energy: -408.053
where: short stacking energy: -167.082
Base-Backbone interact. energy: -1.464
local terms energy: -170.444542
where:
bonds (distance) C4'-P energy: -40.719
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 2.420 (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: 2
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -562.425711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.425711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.969964 (E_RNA)
where:
Base-Base interactions energy: -393.854
where: short stacking energy: -165.805
Base-Backbone interact. energy: -0.727
local terms energy: -169.389412
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -37.095
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -57.268
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -541.719630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.719630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.691683 (E_RNA)
where:
Base-Base interactions energy: -368.460
where: short stacking energy: -155.371
Base-Backbone interact. energy: -0.753
local terms energy: -174.478970
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -37.590
flat angles C4'-P-C4' energy: -36.496
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -45.551
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: 1, replica: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -713.836171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.836171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.310693 (E_RNA)
where:
Base-Base interactions energy: -491.867
where: short stacking energy: -203.031
Base-Backbone interact. energy: 1.133
local terms energy: -223.577428
where:
bonds (distance) C4'-P energy: -42.777
bonds (distance) P-C4' energy: -39.366
flat angles C4'-P-C4' energy: -49.803
flat angles P-C4'-P energy: -33.217
tors. eta vs tors. theta energy: -58.414
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -691.677793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.677793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.094973 (E_RNA)
where:
Base-Base interactions energy: -485.521
where: short stacking energy: -197.672
Base-Backbone interact. energy: -0.105
local terms energy: -206.468890
where:
bonds (distance) C4'-P energy: -40.597
bonds (distance) P-C4' energy: -39.167
flat angles C4'-P-C4' energy: -40.703
flat angles P-C4'-P energy: -29.803
tors. eta vs tors. theta energy: -56.199
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: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -679.257265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.257265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.060121 (E_RNA)
where:
Base-Base interactions energy: -475.755
where: short stacking energy: -198.516
Base-Backbone interact. energy: -2.007
local terms energy: -202.298136
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -40.162
flat angles C4'-P-C4' energy: -48.826
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -60.752
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -660.808340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.808340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.999332 (E_RNA)
where:
Base-Base interactions energy: -466.878
where: short stacking energy: -196.792
Base-Backbone interact. energy: -0.483
local terms energy: -193.638331
where:
bonds (distance) C4'-P energy: -34.471
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -40.705
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -58.945
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: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -647.608442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.608442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.166428 (E_RNA)
where:
Base-Base interactions energy: -449.641
where: short stacking energy: -180.555
Base-Backbone interact. energy: -0.049
local terms energy: -198.476566
where:
bonds (distance) C4'-P energy: -34.260
bonds (distance) P-C4' energy: -42.097
flat angles C4'-P-C4' energy: -42.639
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -53.201
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: 7
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -623.315344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.315344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.835238 (E_RNA)
where:
Base-Base interactions energy: -429.340
where: short stacking energy: -180.141
Base-Backbone interact. energy: -0.053
local terms energy: -194.442413
where:
bonds (distance) C4'-P energy: -35.116
bonds (distance) P-C4' energy: -35.320
flat angles C4'-P-C4' energy: -42.007
flat angles P-C4'-P energy: -27.425
tors. eta vs tors. theta energy: -54.574
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: 10
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -608.293468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.293468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.965510 (E_RNA)
where:
Base-Base interactions energy: -420.047
where: short stacking energy: -183.505
Base-Backbone interact. energy: -0.710
local terms energy: -189.209266
where:
bonds (distance) C4'-P energy: -34.062
bonds (distance) P-C4' energy: -37.604
flat angles C4'-P-C4' energy: -37.391
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -53.223
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -600.252165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.252165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.529626 (E_RNA)
where:
Base-Base interactions energy: -421.808
where: short stacking energy: -168.287
Base-Backbone interact. energy: -0.336
local terms energy: -178.385168
where:
bonds (distance) C4'-P energy: -37.752
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -37.061
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -48.693
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: 9, replica: 2
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -555.775442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.775442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.500828 (E_RNA)
where:
Base-Base interactions energy: -387.977
where: short stacking energy: -157.485
Base-Backbone interact. energy: -0.358
local terms energy: -171.165362
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -38.912
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -549.911395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.911395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.950651 (E_RNA)
where:
Base-Base interactions energy: -385.853
where: short stacking energy: -151.653
Base-Backbone interact. energy: -0.375
local terms energy: -164.722478
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -39.557
flat angles C4'-P-C4' energy: -39.864
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -46.666
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: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -696.392112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.392112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.726544 (E_RNA)
where:
Base-Base interactions energy: -474.520
where: short stacking energy: -196.478
Base-Backbone interact. energy: -0.000
local terms energy: -222.206238
where:
bonds (distance) C4'-P energy: -43.297
bonds (distance) P-C4' energy: -36.119
flat angles C4'-P-C4' energy: -50.383
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -59.872
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: 2, replica: 9
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -697.538825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.538825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.996196 (E_RNA)
where:
Base-Base interactions energy: -473.216
where: short stacking energy: -194.825
Base-Backbone interact. energy: -0.000
local terms energy: -224.780369
where:
bonds (distance) C4'-P energy: -41.188
bonds (distance) P-C4' energy: -40.916
flat angles C4'-P-C4' energy: -49.851
flat angles P-C4'-P energy: -34.805
tors. eta vs tors. theta energy: -58.020
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -679.270006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.270006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.376412 (E_RNA)
where:
Base-Base interactions energy: -481.507
where: short stacking energy: -201.486
Base-Backbone interact. energy: -0.144
local terms energy: -197.725680
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -32.860
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -32.459
tors. eta vs tors. theta energy: -64.801
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: 4
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -666.037024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.037024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.553750 (E_RNA)
where:
Base-Base interactions energy: -456.942
where: short stacking energy: -184.060
Base-Backbone interact. energy: -0.735
local terms energy: -208.877034
where:
bonds (distance) C4'-P energy: -37.594
bonds (distance) P-C4' energy: -37.937
flat angles C4'-P-C4' energy: -39.039
flat angles P-C4'-P energy: -34.761
tors. eta vs tors. theta energy: -59.546
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -629.411106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.411106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.511264 (E_RNA)
where:
Base-Base interactions energy: -441.855
where: short stacking energy: -180.981
Base-Backbone interact. energy: 0.241
local terms energy: -187.896550
where:
bonds (distance) C4'-P energy: -31.445
bonds (distance) P-C4' energy: -38.032
flat angles C4'-P-C4' energy: -38.883
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -56.997
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: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -645.842983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.842983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.226072 (E_RNA)
where:
Base-Base interactions energy: -460.099
where: short stacking energy: -187.896
Base-Backbone interact. energy: -0.654
local terms energy: -185.473686
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -41.932
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -56.546
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -625.037564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.037564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.945141 (E_RNA)
where:
Base-Base interactions energy: -419.500
where: short stacking energy: -171.325
Base-Backbone interact. energy: -1.014
local terms energy: -205.430990
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -37.896
flat angles C4'-P-C4' energy: -45.306
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -62.391
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: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -577.147596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.147596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.916504 (E_RNA)
where:
Base-Base interactions energy: -413.419
where: short stacking energy: -172.160
Base-Backbone interact. energy: -1.065
local terms energy: -163.432273
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -48.961
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -546.162868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.162868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.450978 (E_RNA)
where:
Base-Base interactions energy: -398.421
where: short stacking energy: -164.200
Base-Backbone interact. energy: -0.627
local terms energy: -147.403417
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -26.388
flat angles P-C4'-P energy: -17.140
tors. eta vs tors. theta energy: -44.934
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: 2
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -510.010064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.010064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.497552 (E_RNA)
where:
Base-Base interactions energy: -343.564
where: short stacking energy: -137.407
Base-Backbone interact. energy: -0.605
local terms energy: -169.328917
where:
bonds (distance) C4'-P energy: -36.573
bonds (distance) P-C4' energy: -34.899
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -707.115813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.551276 (E_RNA)
where:
Base-Base interactions energy: -492.850
where: short stacking energy: -200.299
Base-Backbone interact. energy: -0.699
local terms energy: -214.001631
where:
bonds (distance) C4'-P energy: -39.387
bonds (distance) P-C4' energy: -38.577
flat angles C4'-P-C4' energy: -41.857
flat angles P-C4'-P energy: -34.319
tors. eta vs tors. theta energy: -59.861
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: 227
Temperature: 0.950000
Total energy: -688.112388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.112388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.237551 (E_RNA)
where:
Base-Base interactions energy: -487.943
where: short stacking energy: -182.461
Base-Backbone interact. energy: 0.373
local terms energy: -200.667282
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -41.411
flat angles C4'-P-C4' energy: -43.765
flat angles P-C4'-P energy: -28.030
tors. eta vs tors. theta energy: -55.149
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: 3, replica: 5
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -675.007763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.007763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.580273 (E_RNA)
where:
Base-Base interactions energy: -452.915
where: short stacking energy: -189.494
Base-Backbone interact. energy: 0.335
local terms energy: -223.000177
where:
bonds (distance) C4'-P energy: -39.727
bonds (distance) P-C4' energy: -44.645
flat angles C4'-P-C4' energy: -45.235
flat angles P-C4'-P energy: -32.567
tors. eta vs tors. theta energy: -60.828
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -669.207902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.207902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.094351 (E_RNA)
where:
Base-Base interactions energy: -461.123
where: short stacking energy: -185.503
Base-Backbone interact. energy: -0.813
local terms energy: -208.158779
where:
bonds (distance) C4'-P energy: -38.274
bonds (distance) P-C4' energy: -38.953
flat angles C4'-P-C4' energy: -44.885
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -61.779
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -647.369604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.369604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.482422 (E_RNA)
where:
Base-Base interactions energy: -451.405
where: short stacking energy: -182.127
Base-Backbone interact. energy: -1.130
local terms energy: -194.947732
where:
bonds (distance) C4'-P energy: -38.008
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -42.758
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -53.009
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -646.487821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.156900 (E_RNA)
where:
Base-Base interactions energy: -454.175
where: short stacking energy: -179.166
Base-Backbone interact. energy: -0.426
local terms energy: -192.556507
where:
bonds (distance) C4'-P energy: -31.601
bonds (distance) P-C4' energy: -40.276
flat angles C4'-P-C4' energy: -38.036
flat angles P-C4'-P energy: -28.999
tors. eta vs tors. theta energy: -53.644
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: 7, replica: 3
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -603.494623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.494623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.429349 (E_RNA)
where:
Base-Base interactions energy: -423.384
where: short stacking energy: -168.525
Base-Backbone interact. energy: -1.580
local terms energy: -179.465806
where:
bonds (distance) C4'-P energy: -36.113
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -37.150
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -50.118
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: 10
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -622.262674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.262674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.880685 (E_RNA)
where:
Base-Base interactions energy: -438.425
where: short stacking energy: -175.716
Base-Backbone interact. energy: -0.401
local terms energy: -184.053918
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -40.914
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -53.083
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: 9, replica: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -551.586342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.586342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.252260 (E_RNA)
where:
Base-Base interactions energy: -389.686
where: short stacking energy: -148.734
Base-Backbone interact. energy: -1.368
local terms energy: -163.198188
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -35.270
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -465.648609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.648609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.966640 (E_RNA)
where:
Base-Base interactions energy: -310.804
where: short stacking energy: -126.275
Base-Backbone interact. energy: -0.555
local terms energy: -162.607555
where:
bonds (distance) C4'-P energy: -37.556
bonds (distance) P-C4' energy: -36.885
flat angles C4'-P-C4' energy: -38.582
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -25.772
Dist. restrs. and SS energy: 8.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -698.756174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.756174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.312007 (E_RNA)
where:
Base-Base interactions energy: -490.210
where: short stacking energy: -192.543
Base-Backbone interact. energy: -1.949
local terms energy: -207.152839
where:
bonds (distance) C4'-P energy: -39.752
bonds (distance) P-C4' energy: -39.553
flat angles C4'-P-C4' energy: -41.877
flat angles P-C4'-P energy: -30.269
tors. eta vs tors. theta energy: -55.702
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -686.330691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.330691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.981572 (E_RNA)
where:
Base-Base interactions energy: -477.699
where: short stacking energy: -187.613
Base-Backbone interact. energy: -0.166
local terms energy: -209.116490
where:
bonds (distance) C4'-P energy: -37.170
bonds (distance) P-C4' energy: -38.406
flat angles C4'-P-C4' energy: -45.697
flat angles P-C4'-P energy: -30.936
tors. eta vs tors. theta energy: -56.907
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: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -673.314821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.314821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.860227 (E_RNA)
where:
Base-Base interactions energy: -468.255
where: short stacking energy: -185.531
Base-Backbone interact. energy: -1.284
local terms energy: -204.320703
where:
bonds (distance) C4'-P energy: -33.425
bonds (distance) P-C4' energy: -36.970
flat angles C4'-P-C4' energy: -44.813
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -57.834
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: 5
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -655.366649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.366649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.093230 (E_RNA)
where:
Base-Base interactions energy: -457.107
where: short stacking energy: -186.907
Base-Backbone interact. energy: -0.132
local terms energy: -198.853944
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -39.826
flat angles C4'-P-C4' energy: -41.404
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -59.620
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -644.233990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.233990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.680118 (E_RNA)
where:
Base-Base interactions energy: -454.960
where: short stacking energy: -192.903
Base-Backbone interact. energy: 0.056
local terms energy: -189.775434
where:
bonds (distance) C4'-P energy: -37.068
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -37.615
flat angles P-C4'-P energy: -29.268
tors. eta vs tors. theta energy: -58.177
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -618.451307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.148035 (E_RNA)
where:
Base-Base interactions energy: -427.477
where: short stacking energy: -173.289
Base-Backbone interact. energy: -0.947
local terms energy: -190.723631
where:
bonds (distance) C4'-P energy: -31.794
bonds (distance) P-C4' energy: -38.083
flat angles C4'-P-C4' energy: -46.103
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -55.078
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: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -618.928235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.928235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.585979 (E_RNA)
where:
Base-Base interactions energy: -431.107
where: short stacking energy: -179.339
Base-Backbone interact. energy: 0.322
local terms energy: -188.801277
where:
bonds (distance) C4'-P energy: -39.360
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -36.340
flat angles P-C4'-P energy: -32.839
tors. eta vs tors. theta energy: -51.252
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: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -592.366822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.366822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.773829 (E_RNA)
where:
Base-Base interactions energy: -419.515
where: short stacking energy: -168.118
Base-Backbone interact. energy: -0.856
local terms energy: -173.402181
where:
bonds (distance) C4'-P energy: -37.823
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -39.611
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -50.972
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: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -560.094793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.094793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.306934 (E_RNA)
where:
Base-Base interactions energy: -398.522
where: short stacking energy: -147.804
Base-Backbone interact. energy: -0.396
local terms energy: -163.388378
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -35.338
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -53.308
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -494.378898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.378898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.480516 (E_RNA)
where:
Base-Base interactions energy: -356.272
where: short stacking energy: -150.876
Base-Backbone interact. energy: 2.457
local terms energy: -146.665294
where:
bonds (distance) C4'-P energy: -33.868
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -37.671
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -707.624596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.624596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.809052 (E_RNA)
where:
Base-Base interactions energy: -496.800
where: short stacking energy: -189.717
Base-Backbone interact. energy: 0.153
local terms energy: -211.161842
where:
bonds (distance) C4'-P energy: -37.458
bonds (distance) P-C4' energy: -42.149
flat angles C4'-P-C4' energy: -40.036
flat angles P-C4'-P energy: -33.702
tors. eta vs tors. theta energy: -57.818
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: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -703.327518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.327518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.831270 (E_RNA)
where:
Base-Base interactions energy: -485.205
where: short stacking energy: -200.970
Base-Backbone interact. energy: 0.523
local terms energy: -219.148639
where:
bonds (distance) C4'-P energy: -38.110
bonds (distance) P-C4' energy: -48.248
flat angles C4'-P-C4' energy: -40.293
flat angles P-C4'-P energy: -34.609
tors. eta vs tors. theta energy: -57.888
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: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -668.064304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.578366 (E_RNA)
where:
Base-Base interactions energy: -469.695
where: short stacking energy: -186.709
Base-Backbone interact. energy: -1.514
local terms energy: -197.368425
where:
bonds (distance) C4'-P energy: -35.771
bonds (distance) P-C4' energy: -39.599
flat angles C4'-P-C4' energy: -41.458
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -54.604
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: 7
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -666.229603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.229603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.823277 (E_RNA)
where:
Base-Base interactions energy: -464.152
where: short stacking energy: -197.077
Base-Backbone interact. energy: -0.587
local terms energy: -202.084679
where:
bonds (distance) C4'-P energy: -37.739
bonds (distance) P-C4' energy: -29.985
flat angles C4'-P-C4' energy: -44.311
flat angles P-C4'-P energy: -31.425
tors. eta vs tors. theta energy: -58.625
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -637.212918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.212918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.212354 (E_RNA)
where:
Base-Base interactions energy: -462.604
where: short stacking energy: -193.595
Base-Backbone interact. energy: -0.732
local terms energy: -174.876868
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -43.601
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -56.811
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -622.514734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.514734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.008213 (E_RNA)
where:
Base-Base interactions energy: -422.050
where: short stacking energy: -167.641
Base-Backbone interact. energy: -1.260
local terms energy: -199.698795
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -42.463
flat angles C4'-P-C4' energy: -44.232
flat angles P-C4'-P energy: -30.192
tors. eta vs tors. theta energy: -50.524
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: 6
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -618.574485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.799804 (E_RNA)
where:
Base-Base interactions energy: -437.128
where: short stacking energy: -171.976
Base-Backbone interact. energy: -0.508
local terms energy: -181.163406
where:
bonds (distance) C4'-P energy: -36.485
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -39.460
flat angles P-C4'-P energy: -27.397
tors. eta vs tors. theta energy: -51.519
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: 8, replica: 3
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -576.406411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.406411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.717303 (E_RNA)
where:
Base-Base interactions energy: -405.649
where: short stacking energy: -165.064
Base-Backbone interact. energy: -0.946
local terms energy: -172.122397
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -34.457
flat angles C4'-P-C4' energy: -38.120
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -574.388448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.388448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.930114 (E_RNA)
where:
Base-Base interactions energy: -409.260
where: short stacking energy: -154.457
Base-Backbone interact. energy: -0.319
local terms energy: -165.351269
where:
bonds (distance) C4'-P energy: -33.744
bonds (distance) P-C4' energy: -24.010
flat angles C4'-P-C4' energy: -34.390
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -50.323
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: 229
Temperature: 1.350000
Total energy: -513.789364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.789364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.015634 (E_RNA)
where:
Base-Base interactions energy: -349.441
where: short stacking energy: -130.538
Base-Backbone interact. energy: 0.546
local terms energy: -169.121468
where:
bonds (distance) C4'-P energy: -36.999
bonds (distance) P-C4' energy: -23.169
flat angles C4'-P-C4' energy: -37.262
flat angles P-C4'-P energy: -27.120
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -711.964707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.257077 (E_RNA)
where:
Base-Base interactions energy: -504.366
where: short stacking energy: -203.598
Base-Backbone interact. energy: -1.376
local terms energy: -206.514502
where:
bonds (distance) C4'-P energy: -35.722
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -44.842
flat angles P-C4'-P energy: -31.764
tors. eta vs tors. theta energy: -58.192
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: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -694.019573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.019573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.238142 (E_RNA)
where:
Base-Base interactions energy: -492.213
where: short stacking energy: -191.213
Base-Backbone interact. energy: -0.218
local terms energy: -201.807376
where:
bonds (distance) C4'-P energy: -35.052
bonds (distance) P-C4' energy: -37.778
flat angles C4'-P-C4' energy: -41.149
flat angles P-C4'-P energy: -32.423
tors. eta vs tors. theta energy: -55.406
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: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -666.152124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.152124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.615258 (E_RNA)
where:
Base-Base interactions energy: -458.882
where: short stacking energy: -186.860
Base-Backbone interact. energy: -0.525
local terms energy: -207.208749
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -41.921
flat angles C4'-P-C4' energy: -45.379
flat angles P-C4'-P energy: -31.764
tors. eta vs tors. theta energy: -57.496
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: 4
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -647.453584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.453584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.787468 (E_RNA)
where:
Base-Base interactions energy: -449.594
where: short stacking energy: -175.703
Base-Backbone interact. energy: -1.222
local terms energy: -196.972258
where:
bonds (distance) C4'-P energy: -37.309
bonds (distance) P-C4' energy: -37.214
flat angles C4'-P-C4' energy: -39.755
flat angles P-C4'-P energy: -30.592
tors. eta vs tors. theta energy: -52.103
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -642.536711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.536711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.503707 (E_RNA)
where:
Base-Base interactions energy: -445.740
where: short stacking energy: -179.159
Base-Backbone interact. energy: 0.219
local terms energy: -197.982350
where:
bonds (distance) C4'-P energy: -41.101
bonds (distance) P-C4' energy: -38.753
flat angles C4'-P-C4' energy: -39.998
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -54.026
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -627.450891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.450891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.207718 (E_RNA)
where:
Base-Base interactions energy: -441.252
where: short stacking energy: -169.989
Base-Backbone interact. energy: 6.681
local terms energy: -193.636841
where:
bonds (distance) C4'-P energy: -41.292
bonds (distance) P-C4' energy: -41.539
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -51.520
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: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -618.302019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.302019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.867785 (E_RNA)
where:
Base-Base interactions energy: -433.574
where: short stacking energy: -179.682
Base-Backbone interact. energy: -0.315
local terms energy: -184.979129
where:
bonds (distance) C4'-P energy: -37.864
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -38.532
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -62.534
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: 8, replica: 3
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -571.602339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.602339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.772280 (E_RNA)
where:
Base-Base interactions energy: -416.363
where: short stacking energy: -173.334
Base-Backbone interact. energy: -1.563
local terms energy: -154.845941
where:
bonds (distance) C4'-P energy: -37.137
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -51.579
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -579.292050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.318286 (E_RNA)
where:
Base-Base interactions energy: -407.150
where: short stacking energy: -160.366
Base-Backbone interact. energy: -0.469
local terms energy: -172.698450
where:
bonds (distance) C4'-P energy: -34.327
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -39.441
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -48.963
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -512.241995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.241995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.608894 (E_RNA)
where:
Base-Base interactions energy: -370.656
where: short stacking energy: -159.439
Base-Backbone interact. energy: -0.832
local terms energy: -145.120938
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -36.333
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -704.003996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.003996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.150365 (E_RNA)
where:
Base-Base interactions energy: -484.645
where: short stacking energy: -185.405
Base-Backbone interact. energy: 0.093
local terms energy: -219.597791
where:
bonds (distance) C4'-P energy: -40.160
bonds (distance) P-C4' energy: -39.794
flat angles C4'-P-C4' energy: -42.607
flat angles P-C4'-P energy: -34.092
tors. eta vs tors. theta energy: -62.945
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -696.631689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.631689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.040692 (E_RNA)
where:
Base-Base interactions energy: -482.365
where: short stacking energy: -196.701
Base-Backbone interact. energy: -1.297
local terms energy: -213.379258
where:
bonds (distance) C4'-P energy: -31.913
bonds (distance) P-C4' energy: -46.840
flat angles C4'-P-C4' energy: -43.586
flat angles P-C4'-P energy: -29.450
tors. eta vs tors. theta energy: -61.591
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -678.030784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.030784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.499078 (E_RNA)
where:
Base-Base interactions energy: -474.633
where: short stacking energy: -198.874
Base-Backbone interact. energy: -0.299
local terms energy: -203.567255
where:
bonds (distance) C4'-P energy: -32.514
bonds (distance) P-C4' energy: -38.270
flat angles C4'-P-C4' energy: -44.669
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -62.512
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: 5
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -653.264963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.264963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.647314 (E_RNA)
where:
Base-Base interactions energy: -449.578
where: short stacking energy: -175.366
Base-Backbone interact. energy: -0.989
local terms energy: -203.079920
where:
bonds (distance) C4'-P energy: -39.482
bonds (distance) P-C4' energy: -40.137
flat angles C4'-P-C4' energy: -40.303
flat angles P-C4'-P energy: -30.060
tors. eta vs tors. theta energy: -53.099
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -654.922094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.922094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.808840 (E_RNA)
where:
Base-Base interactions energy: -458.320
where: short stacking energy: -198.320
Base-Backbone interact. energy: 1.047
local terms energy: -198.535610
where:
bonds (distance) C4'-P energy: -36.112
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -43.842
flat angles P-C4'-P energy: -30.755
tors. eta vs tors. theta energy: -58.056
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -634.360293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.360293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.216486 (E_RNA)
where:
Base-Base interactions energy: -443.262
where: short stacking energy: -167.584
Base-Backbone interact. energy: 1.218
local terms energy: -193.172627
where:
bonds (distance) C4'-P energy: -39.997
bonds (distance) P-C4' energy: -37.892
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -56.275
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: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -616.119563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.119563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.646584 (E_RNA)
where:
Base-Base interactions energy: -437.085
where: short stacking energy: -187.277
Base-Backbone interact. energy: -0.910
local terms energy: -179.651653
where:
bonds (distance) C4'-P energy: -34.329
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -40.707
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -54.863
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: 8, replica: 3
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -605.914018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.823179 (E_RNA)
where:
Base-Base interactions energy: -419.572
where: short stacking energy: -165.487
Base-Backbone interact. energy: -1.215
local terms energy: -187.036280
where:
bonds (distance) C4'-P energy: -38.970
bonds (distance) P-C4' energy: -37.895
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -28.760
tors. eta vs tors. theta energy: -50.667
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -584.822805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.822805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.215659 (E_RNA)
where:
Base-Base interactions energy: -429.710
where: short stacking energy: -166.549
Base-Backbone interact. energy: -1.118
local terms energy: -155.387367
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -518.748598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.748598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.447782 (E_RNA)
where:
Base-Base interactions energy: -364.435
where: short stacking energy: -146.813
Base-Backbone interact. energy: 0.028
local terms energy: -161.040531
where:
bonds (distance) C4'-P energy: -36.451
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -40.055
Dist. restrs. and SS energy: 6.699 (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: 9
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -712.561555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.388421 (E_RNA)
where:
Base-Base interactions energy: -494.696
where: short stacking energy: -202.373
Base-Backbone interact. energy: -0.219
local terms energy: -218.473185
where:
bonds (distance) C4'-P energy: -38.116
bonds (distance) P-C4' energy: -44.327
flat angles C4'-P-C4' energy: -38.990
flat angles P-C4'-P energy: -33.767
tors. eta vs tors. theta energy: -63.274
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: 1
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -687.254742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.254742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.470083 (E_RNA)
where:
Base-Base interactions energy: -480.774
where: short stacking energy: -203.399
Base-Backbone interact. energy: -0.750
local terms energy: -205.946154
where:
bonds (distance) C4'-P energy: -38.286
bonds (distance) P-C4' energy: -41.615
flat angles C4'-P-C4' energy: -44.357
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -60.398
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: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -667.720094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.720094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.584683 (E_RNA)
where:
Base-Base interactions energy: -464.354
where: short stacking energy: -187.776
Base-Backbone interact. energy: -0.501
local terms energy: -203.728795
where:
bonds (distance) C4'-P energy: -41.453
bonds (distance) P-C4' energy: -37.285
flat angles C4'-P-C4' energy: -40.725
flat angles P-C4'-P energy: -29.994
tors. eta vs tors. theta energy: -54.271
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -658.138951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.138951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.899768 (E_RNA)
where:
Base-Base interactions energy: -445.291
where: short stacking energy: -185.317
Base-Backbone interact. energy: -1.055
local terms energy: -212.554136
where:
bonds (distance) C4'-P energy: -39.001
bonds (distance) P-C4' energy: -36.997
flat angles C4'-P-C4' energy: -46.030
flat angles P-C4'-P energy: -32.214
tors. eta vs tors. theta energy: -58.311
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -662.705841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.782057 (E_RNA)
where:
Base-Base interactions energy: -470.306
where: short stacking energy: -190.511
Base-Backbone interact. energy: 3.787
local terms energy: -198.263847
where:
bonds (distance) C4'-P energy: -37.108
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -42.015
flat angles P-C4'-P energy: -28.647
tors. eta vs tors. theta energy: -57.097
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: 6, replica: 10
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -633.396109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.396109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.631914 (E_RNA)
where:
Base-Base interactions energy: -432.062
where: short stacking energy: -175.362
Base-Backbone interact. energy: -1.049
local terms energy: -200.520999
where:
bonds (distance) C4'-P energy: -31.174
bonds (distance) P-C4' energy: -40.117
flat angles C4'-P-C4' energy: -40.878
flat angles P-C4'-P energy: -32.092
tors. eta vs tors. theta energy: -56.260
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: 7, replica: 3
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -593.734030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.734030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.379477 (E_RNA)
where:
Base-Base interactions energy: -428.694
where: short stacking energy: -170.246
Base-Backbone interact. energy: -0.468
local terms energy: -166.217225
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -41.567
flat angles P-C4'-P energy: -32.487
tors. eta vs tors. theta energy: -53.960
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -583.846551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.846551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.933966 (E_RNA)
where:
Base-Base interactions energy: -417.001
where: short stacking energy: -147.203
Base-Backbone interact. energy: -0.859
local terms energy: -167.074359
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -35.833
flat angles C4'-P-C4' energy: -38.602
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -46.461
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: 9, replica: 2
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -542.809535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.809535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.128058 (E_RNA)
where:
Base-Base interactions energy: -373.916
where: short stacking energy: -153.064
Base-Backbone interact. energy: -0.906
local terms energy: -170.305954
where:
bonds (distance) C4'-P energy: -32.717
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -48.910
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -579.137161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.137161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.371016 (E_RNA)
where:
Base-Base interactions energy: -412.852
where: short stacking energy: -160.645
Base-Backbone interact. energy: 0.399
local terms energy: -166.918544
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -39.056
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -44.648
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: 1, replica: 9
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -714.564244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.564244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.693745 (E_RNA)
where:
Base-Base interactions energy: -499.548
where: short stacking energy: -208.838
Base-Backbone interact. energy: -0.328
local terms energy: -214.817516
where:
bonds (distance) C4'-P energy: -42.382
bonds (distance) P-C4' energy: -43.523
flat angles C4'-P-C4' energy: -44.698
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -57.722
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: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -672.583943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.583943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.261070 (E_RNA)
where:
Base-Base interactions energy: -461.983
where: short stacking energy: -191.643
Base-Backbone interact. energy: -0.644
local terms energy: -210.634074
where:
bonds (distance) C4'-P energy: -38.658
bonds (distance) P-C4' energy: -42.087
flat angles C4'-P-C4' energy: -46.609
flat angles P-C4'-P energy: -31.364
tors. eta vs tors. theta energy: -51.916
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: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -668.211702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.211702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.483450 (E_RNA)
where:
Base-Base interactions energy: -455.985
where: short stacking energy: -196.699
Base-Backbone interact. energy: -2.472
local terms energy: -210.026745
where:
bonds (distance) C4'-P energy: -30.576
bonds (distance) P-C4' energy: -43.692
flat angles C4'-P-C4' energy: -45.984
flat angles P-C4'-P energy: -29.586
tors. eta vs tors. theta energy: -60.189
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: 4
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -642.334553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.334553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.253896 (E_RNA)
where:
Base-Base interactions energy: -456.042
where: short stacking energy: -192.257
Base-Backbone interact. energy: -0.000
local terms energy: -187.211812
where:
bonds (distance) C4'-P energy: -35.266
bonds (distance) P-C4' energy: -39.613
flat angles C4'-P-C4' energy: -42.875
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -50.123
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: 5, replica: 7
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -645.651212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.651212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.069877 (E_RNA)
where:
Base-Base interactions energy: -446.717
where: short stacking energy: -182.705
Base-Backbone interact. energy: -0.829
local terms energy: -198.523741
where:
bonds (distance) C4'-P energy: -40.271
bonds (distance) P-C4' energy: -38.941
flat angles C4'-P-C4' energy: -40.683
flat angles P-C4'-P energy: -28.147
tors. eta vs tors. theta energy: -50.482
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -617.038136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.248550 (E_RNA)
where:
Base-Base interactions energy: -433.793
where: short stacking energy: -178.352
Base-Backbone interact. energy: -0.521
local terms energy: -184.935123
where:
bonds (distance) C4'-P energy: -38.346
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -41.787
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -50.213
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -619.690072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.690072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.185653 (E_RNA)
where:
Base-Base interactions energy: -425.700
where: short stacking energy: -182.300
Base-Backbone interact. energy: -1.103
local terms energy: -193.382104
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -35.522
flat angles C4'-P-C4' energy: -47.259
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -53.117
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: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -579.960610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.960610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.081874 (E_RNA)
where:
Base-Base interactions energy: -413.188
where: short stacking energy: -161.641
Base-Backbone interact. energy: 0.593
local terms energy: -168.487024
where:
bonds (distance) C4'-P energy: -34.519
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -39.900
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: 233
Temperature: 1.300000
Total energy: -542.396515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.396515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.559302 (E_RNA)
where:
Base-Base interactions energy: -379.327
where: short stacking energy: -139.210
Base-Backbone interact. energy: 0.547
local terms energy: -166.779425
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -34.674
flat angles C4'-P-C4' energy: -41.112
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -40.971
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: 10, replica: 8
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -575.280804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.280804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.796758 (E_RNA)
where:
Base-Base interactions energy: -408.209
where: short stacking energy: -167.156
Base-Backbone interact. energy: -0.828
local terms energy: -166.759873
where:
bonds (distance) C4'-P energy: -35.241
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -37.296
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -48.488
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: 9
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -703.074074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.428175 (E_RNA)
where:
Base-Base interactions energy: -490.131
where: short stacking energy: -202.366
Base-Backbone interact. energy: -0.284
local terms energy: -213.012789
where:
bonds (distance) C4'-P energy: -39.887
bonds (distance) P-C4' energy: -36.992
flat angles C4'-P-C4' energy: -41.438
flat angles P-C4'-P energy: -32.338
tors. eta vs tors. theta energy: -62.358
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: 234
Temperature: 0.950000
Total energy: -670.395396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.395396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.867565 (E_RNA)
where:
Base-Base interactions energy: -467.773
where: short stacking energy: -183.014
Base-Backbone interact. energy: -1.152
local terms energy: -201.942809
where:
bonds (distance) C4'-P energy: -34.310
bonds (distance) P-C4' energy: -40.005
flat angles C4'-P-C4' energy: -43.173
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -59.555
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -672.163754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.163754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.800303 (E_RNA)
where:
Base-Base interactions energy: -466.158
where: short stacking energy: -188.107
Base-Backbone interact. energy: -0.742
local terms energy: -205.900206
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -38.006
flat angles C4'-P-C4' energy: -45.849
flat angles P-C4'-P energy: -32.488
tors. eta vs tors. theta energy: -62.097
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: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -668.366663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.366663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.121010 (E_RNA)
where:
Base-Base interactions energy: -462.576
where: short stacking energy: -192.206
Base-Backbone interact. energy: 0.624
local terms energy: -207.168546
where:
bonds (distance) C4'-P energy: -46.444
bonds (distance) P-C4' energy: -41.005
flat angles C4'-P-C4' energy: -39.048
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -56.583
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: 7
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -661.905487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.905487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.646950 (E_RNA)
where:
Base-Base interactions energy: -450.420
where: short stacking energy: -189.003
Base-Backbone interact. energy: 1.519
local terms energy: -213.746220
where:
bonds (distance) C4'-P energy: -40.020
bonds (distance) P-C4' energy: -37.119
flat angles C4'-P-C4' energy: -41.420
flat angles P-C4'-P energy: -31.744
tors. eta vs tors. theta energy: -63.443
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -626.701165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.701165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.658439 (E_RNA)
where:
Base-Base interactions energy: -426.433
where: short stacking energy: -171.335
Base-Backbone interact. energy: 0.567
local terms energy: -201.793130
where:
bonds (distance) C4'-P energy: -39.887
bonds (distance) P-C4' energy: -45.956
flat angles C4'-P-C4' energy: -40.805
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -52.675
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -611.979227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.893034 (E_RNA)
where:
Base-Base interactions energy: -420.713
where: short stacking energy: -171.432
Base-Backbone interact. energy: -0.373
local terms energy: -191.806998
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -40.357
flat angles C4'-P-C4' energy: -41.225
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -52.439
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -604.443894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.443894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.732276 (E_RNA)
where:
Base-Base interactions energy: -417.892
where: short stacking energy: -170.504
Base-Backbone interact. energy: -0.818
local terms energy: -186.022222
where:
bonds (distance) C4'-P energy: -38.916
bonds (distance) P-C4' energy: -32.864
flat angles C4'-P-C4' energy: -37.459
flat angles P-C4'-P energy: -29.158
tors. eta vs tors. theta energy: -47.625
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: 9, replica: 8
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -560.020602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.599633 (E_RNA)
where:
Base-Base interactions energy: -384.617
where: short stacking energy: -148.111
Base-Backbone interact. energy: 2.532
local terms energy: -179.514538
where:
bonds (distance) C4'-P energy: -32.718
bonds (distance) P-C4' energy: -34.114
flat angles C4'-P-C4' energy: -37.624
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -544.740281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.740281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.144361 (E_RNA)
where:
Base-Base interactions energy: -368.771
where: short stacking energy: -141.168
Base-Backbone interact. energy: -0.470
local terms energy: -178.903196
where:
bonds (distance) C4'-P energy: -37.906
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -695.416701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.416701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.264010 (E_RNA)
where:
Base-Base interactions energy: -485.635
where: short stacking energy: -202.636
Base-Backbone interact. energy: -0.636
local terms energy: -209.993457
where:
bonds (distance) C4'-P energy: -37.693
bonds (distance) P-C4' energy: -37.854
flat angles C4'-P-C4' energy: -40.588
flat angles P-C4'-P energy: -34.410
tors. eta vs tors. theta energy: -59.447
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: 235
Temperature: 0.950000
Total energy: -690.410462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.410462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.907664 (E_RNA)
where:
Base-Base interactions energy: -479.471
where: short stacking energy: -198.534
Base-Backbone interact. energy: -0.022
local terms energy: -211.415129
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -37.856
flat angles C4'-P-C4' energy: -46.997
flat angles P-C4'-P energy: -29.584
tors. eta vs tors. theta energy: -60.289
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: 235
Temperature: 1.000000
Total energy: -673.997519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.185720 (E_RNA)
where:
Base-Base interactions energy: -470.112
where: short stacking energy: -199.776
Base-Backbone interact. energy: -0.608
local terms energy: -203.466075
where:
bonds (distance) C4'-P energy: -37.120
bonds (distance) P-C4' energy: -31.278
flat angles C4'-P-C4' energy: -46.355
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -56.520
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: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -663.675825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.675825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.939710 (E_RNA)
where:
Base-Base interactions energy: -456.366
where: short stacking energy: -188.452
Base-Backbone interact. energy: 0.048
local terms energy: -207.620758
where:
bonds (distance) C4'-P energy: -34.121
bonds (distance) P-C4' energy: -42.909
flat angles C4'-P-C4' energy: -40.017
flat angles P-C4'-P energy: -29.696
tors. eta vs tors. theta energy: -60.878
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -640.837725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.311593 (E_RNA)
where:
Base-Base interactions energy: -444.342
where: short stacking energy: -174.488
Base-Backbone interact. energy: 0.781
local terms energy: -197.751226
where:
bonds (distance) C4'-P energy: -42.229
bonds (distance) P-C4' energy: -37.030
flat angles C4'-P-C4' energy: -35.778
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -54.469
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -636.471660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.471660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.452412 (E_RNA)
where:
Base-Base interactions energy: -434.136
where: short stacking energy: -177.184
Base-Backbone interact. energy: -0.413
local terms energy: -202.903162
where:
bonds (distance) C4'-P energy: -33.086
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -49.435
flat angles P-C4'-P energy: -27.926
tors. eta vs tors. theta energy: -56.543
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: 3
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -617.745080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.745080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.416269 (E_RNA)
where:
Base-Base interactions energy: -423.228
where: short stacking energy: -176.382
Base-Backbone interact. energy: 2.713
local terms energy: -197.900679
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -37.931
flat angles C4'-P-C4' energy: -45.658
flat angles P-C4'-P energy: -28.555
tors. eta vs tors. theta energy: -53.090
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: 6
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -607.351046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.351046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.696316 (E_RNA)
where:
Base-Base interactions energy: -426.891
where: short stacking energy: -177.608
Base-Backbone interact. energy: -0.004
local terms energy: -180.801380
where:
bonds (distance) C4'-P energy: -35.296
bonds (distance) P-C4' energy: -37.747
flat angles C4'-P-C4' energy: -36.498
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -52.013
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: 9, replica: 8
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -598.894001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.894001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.460371 (E_RNA)
where:
Base-Base interactions energy: -417.576
where: short stacking energy: -175.589
Base-Backbone interact. energy: -0.752
local terms energy: -181.132777
where:
bonds (distance) C4'-P energy: -37.016
bonds (distance) P-C4' energy: -38.840
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -55.472
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -551.112454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.112454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.657431 (E_RNA)
where:
Base-Base interactions energy: -396.056
where: short stacking energy: -159.377
Base-Backbone interact. energy: -1.148
local terms energy: -155.453266
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -35.258
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -16.313
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -713.186540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.650884 (E_RNA)
where:
Base-Base interactions energy: -492.134
where: short stacking energy: -202.656
Base-Backbone interact. energy: -1.171
local terms energy: -220.345860
where:
bonds (distance) C4'-P energy: -39.456
bonds (distance) P-C4' energy: -41.603
flat angles C4'-P-C4' energy: -45.535
flat angles P-C4'-P energy: -30.980
tors. eta vs tors. theta energy: -62.772
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -693.667947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.855073 (E_RNA)
where:
Base-Base interactions energy: -481.555
where: short stacking energy: -201.412
Base-Backbone interact. energy: -0.013
local terms energy: -213.286802
where:
bonds (distance) C4'-P energy: -44.449
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -41.632
flat angles P-C4'-P energy: -28.040
tors. eta vs tors. theta energy: -63.611
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -671.269507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.269507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.025412 (E_RNA)
where:
Base-Base interactions energy: -460.540
where: short stacking energy: -186.002
Base-Backbone interact. energy: -0.848
local terms energy: -210.637082
where:
bonds (distance) C4'-P energy: -37.773
bonds (distance) P-C4' energy: -40.135
flat angles C4'-P-C4' energy: -45.432
flat angles P-C4'-P energy: -31.482
tors. eta vs tors. theta energy: -55.816
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -639.835908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.835908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.920593 (E_RNA)
where:
Base-Base interactions energy: -435.062
where: short stacking energy: -175.191
Base-Backbone interact. energy: -0.512
local terms energy: -205.346451
where:
bonds (distance) C4'-P energy: -36.916
bonds (distance) P-C4' energy: -42.569
flat angles C4'-P-C4' energy: -40.273
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -55.788
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -646.102964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.102964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.626701 (E_RNA)
where:
Base-Base interactions energy: -442.879
where: short stacking energy: -185.994
Base-Backbone interact. energy: -0.304
local terms energy: -203.444144
where:
bonds (distance) C4'-P energy: -32.982
bonds (distance) P-C4' energy: -38.956
flat angles C4'-P-C4' energy: -48.720
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -57.252
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -620.503448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.503448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.003034 (E_RNA)
where:
Base-Base interactions energy: -444.701
where: short stacking energy: -184.851
Base-Backbone interact. energy: -0.536
local terms energy: -175.766237
where:
bonds (distance) C4'-P energy: -35.326
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -39.855
flat angles P-C4'-P energy: -16.465
tors. eta vs tors. theta energy: -51.755
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: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -614.514508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.514508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.458905 (E_RNA)
where:
Base-Base interactions energy: -432.849
where: short stacking energy: -177.889
Base-Backbone interact. energy: -0.934
local terms energy: -181.675672
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -24.042
flat angles C4'-P-C4' energy: -38.277
flat angles P-C4'-P energy: -32.239
tors. eta vs tors. theta energy: -60.982
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -601.400121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.400121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.026376 (E_RNA)
where:
Base-Base interactions energy: -421.884
where: short stacking energy: -169.548
Base-Backbone interact. energy: -1.049
local terms energy: -179.092709
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -34.968
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -57.915
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: 9, replica: 2
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -558.437395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.437395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.357521 (E_RNA)
where:
Base-Base interactions energy: -384.824
where: short stacking energy: -161.827
Base-Backbone interact. energy: -0.410
local terms energy: -176.123618
where:
bonds (distance) C4'-P energy: -35.368
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -41.200
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -48.476
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: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -565.373623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.373623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.829733 (E_RNA)
where:
Base-Base interactions energy: -401.621
where: short stacking energy: -167.783
Base-Backbone interact. energy: -0.325
local terms energy: -163.882865
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -31.666
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -41.618
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: 1, replica: 9
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -712.367106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.367106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.304774 (E_RNA)
where:
Base-Base interactions energy: -483.252
where: short stacking energy: -200.636
Base-Backbone interact. energy: -0.366
local terms energy: -229.686695
where:
bonds (distance) C4'-P energy: -41.390
bonds (distance) P-C4' energy: -39.553
flat angles C4'-P-C4' energy: -49.601
flat angles P-C4'-P energy: -34.525
tors. eta vs tors. theta energy: -64.618
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -692.391892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.391892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.581618 (E_RNA)
where:
Base-Base interactions energy: -487.164
where: short stacking energy: -190.799
Base-Backbone interact. energy: 0.217
local terms energy: -205.634586
where:
bonds (distance) C4'-P energy: -39.225
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -41.242
flat angles P-C4'-P energy: -30.652
tors. eta vs tors. theta energy: -58.890
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: 3, replica: 5
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -669.597622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.597622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.558314 (E_RNA)
where:
Base-Base interactions energy: -451.230
where: short stacking energy: -188.919
Base-Backbone interact. energy: -0.709
local terms energy: -218.618877
where:
bonds (distance) C4'-P energy: -40.244
bonds (distance) P-C4' energy: -44.010
flat angles C4'-P-C4' energy: -42.463
flat angles P-C4'-P energy: -32.472
tors. eta vs tors. theta energy: -59.431
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: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -653.612939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.612939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.064934 (E_RNA)
where:
Base-Base interactions energy: -450.693
where: short stacking energy: -193.494
Base-Backbone interact. energy: -0.651
local terms energy: -202.720577
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -43.461
flat angles C4'-P-C4' energy: -40.261
flat angles P-C4'-P energy: -31.588
tors. eta vs tors. theta energy: -58.343
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -641.763225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.763225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.944164 (E_RNA)
where:
Base-Base interactions energy: -442.240
where: short stacking energy: -184.144
Base-Backbone interact. energy: -0.951
local terms energy: -199.752802
where:
bonds (distance) C4'-P energy: -43.910
bonds (distance) P-C4' energy: -36.065
flat angles C4'-P-C4' energy: -40.749
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -54.722
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -649.140137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.140137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.455379 (E_RNA)
where:
Base-Base interactions energy: -459.109
where: short stacking energy: -189.018
Base-Backbone interact. energy: 0.061
local terms energy: -190.406998
where:
bonds (distance) C4'-P energy: -35.117
bonds (distance) P-C4' energy: -35.607
flat angles C4'-P-C4' energy: -42.444
flat angles P-C4'-P energy: -27.611
tors. eta vs tors. theta energy: -49.628
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: 10
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -616.143715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.143715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.681217 (E_RNA)
where:
Base-Base interactions energy: -425.011
where: short stacking energy: -164.841
Base-Backbone interact. energy: -0.273
local terms energy: -191.397373
where:
bonds (distance) C4'-P energy: -39.429
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -38.102
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -53.149
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -604.918885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.918885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.789416 (E_RNA)
where:
Base-Base interactions energy: -414.011
where: short stacking energy: -178.920
Base-Backbone interact. energy: -0.367
local terms energy: -191.412041
where:
bonds (distance) C4'-P energy: -36.491
bonds (distance) P-C4' energy: -32.508
flat angles C4'-P-C4' energy: -42.975
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -57.327
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: 9, replica: 2
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -572.934361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.934361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.300160 (E_RNA)
where:
Base-Base interactions energy: -409.790
where: short stacking energy: -155.983
Base-Backbone interact. energy: -1.290
local terms energy: -162.220748
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -23.169
flat angles C4'-P-C4' energy: -37.295
flat angles P-C4'-P energy: -30.038
tors. eta vs tors. theta energy: -50.150
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: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -576.703762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.703762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.794661 (E_RNA)
where:
Base-Base interactions energy: -404.305
where: short stacking energy: -162.549
Base-Backbone interact. energy: -0.170
local terms energy: -174.320005
where:
bonds (distance) C4'-P energy: -32.775
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -29.935
tors. eta vs tors. theta energy: -45.644
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: 9
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -719.219037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.219037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.683921 (E_RNA)
where:
Base-Base interactions energy: -494.735
where: short stacking energy: -206.745
Base-Backbone interact. energy: -0.095
local terms energy: -224.854094
where:
bonds (distance) C4'-P energy: -41.583
bonds (distance) P-C4' energy: -45.409
flat angles C4'-P-C4' energy: -46.719
flat angles P-C4'-P energy: -32.076
tors. eta vs tors. theta energy: -59.068
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: 1
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -691.147191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.147191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.684310 (E_RNA)
where:
Base-Base interactions energy: -474.724
where: short stacking energy: -194.801
Base-Backbone interact. energy: -2.237
local terms energy: -214.722616
where:
bonds (distance) C4'-P energy: -32.408
bonds (distance) P-C4' energy: -41.313
flat angles C4'-P-C4' energy: -49.115
flat angles P-C4'-P energy: -31.848
tors. eta vs tors. theta energy: -60.040
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: 5
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -666.381586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.381586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.966435 (E_RNA)
where:
Base-Base interactions energy: -454.958
where: short stacking energy: -182.452
Base-Backbone interact. energy: -0.542
local terms energy: -211.466199
where:
bonds (distance) C4'-P energy: -42.216
bonds (distance) P-C4' energy: -34.057
flat angles C4'-P-C4' energy: -43.156
flat angles P-C4'-P energy: -33.344
tors. eta vs tors. theta energy: -58.693
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -670.660536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.689209 (E_RNA)
where:
Base-Base interactions energy: -469.835
where: short stacking energy: -194.121
Base-Backbone interact. energy: 0.697
local terms energy: -202.551830
where:
bonds (distance) C4'-P energy: -39.163
bonds (distance) P-C4' energy: -38.444
flat angles C4'-P-C4' energy: -40.326
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -62.644
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: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -642.569030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.569030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.920294 (E_RNA)
where:
Base-Base interactions energy: -461.407
where: short stacking energy: -181.352
Base-Backbone interact. energy: -0.171
local terms energy: -181.342095
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -36.165
flat angles C4'-P-C4' energy: -42.903
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -52.501
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: 4
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -626.709653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.709653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.503182 (E_RNA)
where:
Base-Base interactions energy: -445.973
where: short stacking energy: -190.803
Base-Backbone interact. energy: -1.166
local terms energy: -180.364107
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -45.035
flat angles P-C4'-P energy: -28.814
tors. eta vs tors. theta energy: -51.001
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -609.017159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.017159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.826831 (E_RNA)
where:
Base-Base interactions energy: -422.250
where: short stacking energy: -166.907
Base-Backbone interact. energy: -0.238
local terms energy: -187.339097
where:
bonds (distance) C4'-P energy: -33.409
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -41.130
flat angles P-C4'-P energy: -30.651
tors. eta vs tors. theta energy: -50.087
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: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -573.666388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.666388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.123262 (E_RNA)
where:
Base-Base interactions energy: -408.544
where: short stacking energy: -160.513
Base-Backbone interact. energy: -0.595
local terms energy: -164.983942
where:
bonds (distance) C4'-P energy: -35.202
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -604.720762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.720762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.235315 (E_RNA)
where:
Base-Base interactions energy: -426.962
where: short stacking energy: -151.719
Base-Backbone interact. energy: -0.380
local terms energy: -177.893316
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -38.735
flat angles C4'-P-C4' energy: -41.359
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -53.562
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: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -577.261887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.261887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.128718 (E_RNA)
where:
Base-Base interactions energy: -419.187
where: short stacking energy: -162.606
Base-Backbone interact. energy: -0.794
local terms energy: -158.147879
where:
bonds (distance) C4'-P energy: -32.328
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -717.348113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.348113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.079037 (E_RNA)
where:
Base-Base interactions energy: -496.678
where: short stacking energy: -199.942
Base-Backbone interact. energy: 0.114
local terms energy: -221.515184
where:
bonds (distance) C4'-P energy: -39.267
bonds (distance) P-C4' energy: -40.884
flat angles C4'-P-C4' energy: -44.542
flat angles P-C4'-P energy: -36.653
tors. eta vs tors. theta energy: -60.170
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: 2, replica: 1
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -688.307745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.307745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.833784 (E_RNA)
where:
Base-Base interactions energy: -472.313
where: short stacking energy: -203.675
Base-Backbone interact. energy: -0.104
local terms energy: -216.416750
where:
bonds (distance) C4'-P energy: -44.646
bonds (distance) P-C4' energy: -41.877
flat angles C4'-P-C4' energy: -40.227
flat angles P-C4'-P energy: -27.517
tors. eta vs tors. theta energy: -62.150
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: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -668.592152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.135778 (E_RNA)
where:
Base-Base interactions energy: -464.482
where: short stacking energy: -187.531
Base-Backbone interact. energy: -0.427
local terms energy: -204.226497
where:
bonds (distance) C4'-P energy: -38.046
bonds (distance) P-C4' energy: -34.609
flat angles C4'-P-C4' energy: -41.462
flat angles P-C4'-P energy: -36.257
tors. eta vs tors. theta energy: -53.853
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -659.410137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.410137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.978996 (E_RNA)
where:
Base-Base interactions energy: -459.415
where: short stacking energy: -179.138
Base-Backbone interact. energy: -0.807
local terms energy: -199.757632
where:
bonds (distance) C4'-P energy: -37.338
bonds (distance) P-C4' energy: -34.333
flat angles C4'-P-C4' energy: -42.677
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -59.506
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -674.482360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.034189 (E_RNA)
where:
Base-Base interactions energy: -478.488
where: short stacking energy: -192.131
Base-Backbone interact. energy: 2.082
local terms energy: -198.628215
where:
bonds (distance) C4'-P energy: -39.782
bonds (distance) P-C4' energy: -40.573
flat angles C4'-P-C4' energy: -38.157
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -54.990
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: 3
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -628.663989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.663989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.949681 (E_RNA)
where:
Base-Base interactions energy: -439.675
where: short stacking energy: -169.127
Base-Backbone interact. energy: -1.512
local terms energy: -187.762238
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -37.467
flat angles C4'-P-C4' energy: -40.492
flat angles P-C4'-P energy: -28.138
tors. eta vs tors. theta energy: -51.410
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -607.316962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.316962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.151112 (E_RNA)
where:
Base-Base interactions energy: -437.983
where: short stacking energy: -170.657
Base-Backbone interact. energy: -1.100
local terms energy: -169.068393
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -36.268
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -52.441
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -600.932396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.932396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.615753 (E_RNA)
where:
Base-Base interactions energy: -428.974
where: short stacking energy: -153.690
Base-Backbone interact. energy: -1.317
local terms energy: -171.325315
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -41.662
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -46.126
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -576.117298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.117298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.907675 (E_RNA)
where:
Base-Base interactions energy: -389.102
where: short stacking energy: -149.314
Base-Backbone interact. energy: -0.908
local terms energy: -186.898298
where:
bonds (distance) C4'-P energy: -34.474
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -41.256
flat angles P-C4'-P energy: -29.996
tors. eta vs tors. theta energy: -50.137
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: 10, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -567.572034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.572034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.602507 (E_RNA)
where:
Base-Base interactions energy: -401.950
where: short stacking energy: -154.192
Base-Backbone interact. energy: -0.311
local terms energy: -166.341748
where:
bonds (distance) C4'-P energy: -22.846
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -36.709
flat angles P-C4'-P energy: -28.241
tors. eta vs tors. theta energy: -49.759
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: 9
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -699.151515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.151515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.508266 (E_RNA)
where:
Base-Base interactions energy: -492.473
where: short stacking energy: -191.048
Base-Backbone interact. energy: 0.004
local terms energy: -207.038504
where:
bonds (distance) C4'-P energy: -41.132
bonds (distance) P-C4' energy: -37.239
flat angles C4'-P-C4' energy: -39.672
flat angles P-C4'-P energy: -29.917
tors. eta vs tors. theta energy: -59.079
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: 1
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -692.447037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.447037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.253832 (E_RNA)
where:
Base-Base interactions energy: -469.931
where: short stacking energy: -200.131
Base-Backbone interact. energy: -1.209
local terms energy: -222.113505
where:
bonds (distance) C4'-P energy: -43.673
bonds (distance) P-C4' energy: -39.944
flat angles C4'-P-C4' energy: -44.783
flat angles P-C4'-P energy: -30.425
tors. eta vs tors. theta energy: -63.287
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: 240
Temperature: 1.000000
Total energy: -661.243560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.243560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.382766 (E_RNA)
where:
Base-Base interactions energy: -449.789
where: short stacking energy: -173.160
Base-Backbone interact. energy: -0.962
local terms energy: -210.631949
where:
bonds (distance) C4'-P energy: -38.773
bonds (distance) P-C4' energy: -42.652
flat angles C4'-P-C4' energy: -39.677
flat angles P-C4'-P energy: -31.569
tors. eta vs tors. theta energy: -57.962
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: 240
Temperature: 1.050000
Total energy: -645.723670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.723670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.171341 (E_RNA)
where:
Base-Base interactions energy: -459.822
where: short stacking energy: -185.630
Base-Backbone interact. energy: -0.876
local terms energy: -185.472902
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -38.442
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -58.544
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -657.405033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.405033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.958215 (E_RNA)
where:
Base-Base interactions energy: -452.545
where: short stacking energy: -191.039
Base-Backbone interact. energy: -1.431
local terms energy: -203.982730
where:
bonds (distance) C4'-P energy: -31.813
bonds (distance) P-C4' energy: -40.666
flat angles C4'-P-C4' energy: -44.927
flat angles P-C4'-P energy: -28.196
tors. eta vs tors. theta energy: -58.382
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: 3
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -638.236516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.236516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.192119 (E_RNA)
where:
Base-Base interactions energy: -449.281
where: short stacking energy: -164.505
Base-Backbone interact. energy: -0.553
local terms energy: -189.358356
where:
bonds (distance) C4'-P energy: -42.287
bonds (distance) P-C4' energy: -36.794
flat angles C4'-P-C4' energy: -41.541
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -616.416488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.416488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.040197 (E_RNA)
where:
Base-Base interactions energy: -441.163
where: short stacking energy: -160.800
Base-Backbone interact. energy: 2.746
local terms energy: -178.623777
where:
bonds (distance) C4'-P energy: -38.839
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -40.066
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -50.680
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: 4
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -606.400639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.400639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.614413 (E_RNA)
where:
Base-Base interactions energy: -435.254
where: short stacking energy: -169.192
Base-Backbone interact. energy: 2.586
local terms energy: -173.946959
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -42.028
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -46.161
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: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -558.374741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.573346 (E_RNA)
where:
Base-Base interactions energy: -373.781
where: short stacking energy: -150.436
Base-Backbone interact. energy: 0.305
local terms energy: -187.097262
where:
bonds (distance) C4'-P energy: -29.297
bonds (distance) P-C4' energy: -40.486
flat angles C4'-P-C4' energy: -41.158
flat angles P-C4'-P energy: -26.993
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -552.625230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.625230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.426888 (E_RNA)
where:
Base-Base interactions energy: -383.920
where: short stacking energy: -147.214
Base-Backbone interact. energy: -1.180
local terms energy: -169.327291
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -27.218
tors. eta vs tors. theta energy: -53.248
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: 1, replica: 9
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -690.496062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.916839 (E_RNA)
where:
Base-Base interactions energy: -465.728
where: short stacking energy: -202.906
Base-Backbone interact. energy: -0.153
local terms energy: -225.035998
where:
bonds (distance) C4'-P energy: -35.667
bonds (distance) P-C4' energy: -46.734
flat angles C4'-P-C4' energy: -46.746
flat angles P-C4'-P energy: -33.626
tors. eta vs tors. theta energy: -62.262
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -693.609597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.609597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.982466 (E_RNA)
where:
Base-Base interactions energy: -482.081
where: short stacking energy: -200.125
Base-Backbone interact. energy: -2.046
local terms energy: -209.855207
where:
bonds (distance) C4'-P energy: -39.495
bonds (distance) P-C4' energy: -33.982
flat angles C4'-P-C4' energy: -44.847
flat angles P-C4'-P energy: -30.233
tors. eta vs tors. theta energy: -61.298
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -659.115393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.115393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.597087 (E_RNA)
where:
Base-Base interactions energy: -455.715
where: short stacking energy: -192.463
Base-Backbone interact. energy: -0.601
local terms energy: -203.281150
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -44.466
flat angles P-C4'-P energy: -29.742
tors. eta vs tors. theta energy: -61.475
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: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -685.615978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.615978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.909193 (E_RNA)
where:
Base-Base interactions energy: -486.742
where: short stacking energy: -186.731
Base-Backbone interact. energy: -1.396
local terms energy: -197.770779
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -33.832
flat angles C4'-P-C4' energy: -46.861
flat angles P-C4'-P energy: -28.423
tors. eta vs tors. theta energy: -57.161
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: 5
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -642.982769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.982769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.291576 (E_RNA)
where:
Base-Base interactions energy: -447.939
where: short stacking energy: -192.104
Base-Backbone interact. energy: -0.141
local terms energy: -195.211017
where:
bonds (distance) C4'-P energy: -38.283
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -44.153
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -60.128
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: 3
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -625.306831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.306831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.963992 (E_RNA)
where:
Base-Base interactions energy: -442.870
where: short stacking energy: -183.721
Base-Backbone interact. energy: -0.388
local terms energy: -183.705299
where:
bonds (distance) C4'-P energy: -39.227
bonds (distance) P-C4' energy: -34.928
flat angles C4'-P-C4' energy: -42.354
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -45.011
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -605.657054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.193822 (E_RNA)
where:
Base-Base interactions energy: -433.470
where: short stacking energy: -172.591
Base-Backbone interact. energy: -0.800
local terms energy: -171.923334
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -41.791
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -25.599
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -591.255171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.255171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.177310 (E_RNA)
where:
Base-Base interactions energy: -420.419
where: short stacking energy: -171.005
Base-Backbone interact. energy: 0.441
local terms energy: -173.198834
where:
bonds (distance) C4'-P energy: -36.948
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -54.584
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: 9, replica: 8
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -572.941704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.396803 (E_RNA)
where:
Base-Base interactions energy: -407.440
where: short stacking energy: -161.873
Base-Backbone interact. energy: -1.272
local terms energy: -164.684854
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -41.939
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -571.654385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.654385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.969003 (E_RNA)
where:
Base-Base interactions energy: -408.805
where: short stacking energy: -165.589
Base-Backbone interact. energy: 1.217
local terms energy: -164.381718
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -36.336
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -33.326
tors. eta vs tors. theta energy: -42.167
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: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -704.625557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.814283 (E_RNA)
where:
Base-Base interactions energy: -484.625
where: short stacking energy: -205.394
Base-Backbone interact. energy: 0.100
local terms energy: -220.289465
where:
bonds (distance) C4'-P energy: -36.638
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -45.843
flat angles P-C4'-P energy: -33.678
tors. eta vs tors. theta energy: -64.483
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: 2, replica: 9
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -690.060264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.060264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.346237 (E_RNA)
where:
Base-Base interactions energy: -479.837
where: short stacking energy: -208.152
Base-Backbone interact. energy: -0.080
local terms energy: -210.429298
where:
bonds (distance) C4'-P energy: -36.605
bonds (distance) P-C4' energy: -41.197
flat angles C4'-P-C4' energy: -43.546
flat angles P-C4'-P energy: -32.250
tors. eta vs tors. theta energy: -56.831
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: 3, replica: 7
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -689.866243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.866243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.382143 (E_RNA)
where:
Base-Base interactions energy: -482.862
where: short stacking energy: -181.963
Base-Backbone interact. energy: -0.007
local terms energy: -207.512519
where:
bonds (distance) C4'-P energy: -37.520
bonds (distance) P-C4' energy: -39.718
flat angles C4'-P-C4' energy: -39.591
flat angles P-C4'-P energy: -36.210
tors. eta vs tors. theta energy: -54.473
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -656.480899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.480899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.942850 (E_RNA)
where:
Base-Base interactions energy: -446.973
where: short stacking energy: -189.295
Base-Backbone interact. energy: -1.139
local terms energy: -208.831295
where:
bonds (distance) C4'-P energy: -36.235
bonds (distance) P-C4' energy: -42.287
flat angles C4'-P-C4' energy: -41.316
flat angles P-C4'-P energy: -30.233
tors. eta vs tors. theta energy: -58.760
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -635.454892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.454892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.617695 (E_RNA)
where:
Base-Base interactions energy: -443.789
where: short stacking energy: -176.021
Base-Backbone interact. energy: -0.192
local terms energy: -193.636635
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -37.953
flat angles C4'-P-C4' energy: -42.139
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -56.287
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -638.122569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.122569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.966040 (E_RNA)
where:
Base-Base interactions energy: -433.446
where: short stacking energy: -183.867
Base-Backbone interact. energy: -0.338
local terms energy: -205.182854
where:
bonds (distance) C4'-P energy: -36.224
bonds (distance) P-C4' energy: -38.074
flat angles C4'-P-C4' energy: -42.922
flat angles P-C4'-P energy: -32.239
tors. eta vs tors. theta energy: -55.724
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: 242
Temperature: 1.200000
Total energy: -614.817670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.299227 (E_RNA)
where:
Base-Base interactions energy: -417.744
where: short stacking energy: -173.997
Base-Backbone interact. energy: -0.266
local terms energy: -198.289436
where:
bonds (distance) C4'-P energy: -42.277
bonds (distance) P-C4' energy: -34.249
flat angles C4'-P-C4' energy: -36.664
flat angles P-C4'-P energy: -30.006
tors. eta vs tors. theta energy: -55.094
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: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -595.468232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.468232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.237840 (E_RNA)
where:
Base-Base interactions energy: -397.848
where: short stacking energy: -149.463
Base-Backbone interact. energy: -1.072
local terms energy: -197.317771
where:
bonds (distance) C4'-P energy: -36.503
bonds (distance) P-C4' energy: -41.135
flat angles C4'-P-C4' energy: -40.798
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -51.727
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: 242
Temperature: 1.300000
Total energy: -533.466649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.466649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.034118 (E_RNA)
where:
Base-Base interactions energy: -377.989
where: short stacking energy: -155.530
Base-Backbone interact. energy: -1.221
local terms energy: -159.823988
where:
bonds (distance) C4'-P energy: -35.265
bonds (distance) P-C4' energy: -35.149
flat angles C4'-P-C4' energy: -38.386
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -40.576
Dist. restrs. and SS energy: 5.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -572.284148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.217201 (E_RNA)
where:
Base-Base interactions energy: -401.542
where: short stacking energy: -160.401
Base-Backbone interact. energy: -1.358
local terms energy: -170.317375
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -40.768
flat angles P-C4'-P energy: -31.222
tors. eta vs tors. theta energy: -44.186
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: 1, replica: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -701.252685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.598051 (E_RNA)
where:
Base-Base interactions energy: -487.417
where: short stacking energy: -198.604
Base-Backbone interact. energy: -2.060
local terms energy: -212.121537
where:
bonds (distance) C4'-P energy: -36.217
bonds (distance) P-C4' energy: -42.335
flat angles C4'-P-C4' energy: -43.003
flat angles P-C4'-P energy: -30.211
tors. eta vs tors. theta energy: -60.356
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: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -707.110165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.110165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.467460 (E_RNA)
where:
Base-Base interactions energy: -491.830
where: short stacking energy: -197.501
Base-Backbone interact. energy: -0.670
local terms energy: -214.967203
where:
bonds (distance) C4'-P energy: -38.557
bonds (distance) P-C4' energy: -44.959
flat angles C4'-P-C4' energy: -43.969
flat angles P-C4'-P energy: -29.524
tors. eta vs tors. theta energy: -57.957
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: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -664.120993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.120993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.452734 (E_RNA)
where:
Base-Base interactions energy: -456.837
where: short stacking energy: -185.599
Base-Backbone interact. energy: -0.564
local terms energy: -207.051648
where:
bonds (distance) C4'-P energy: -38.427
bonds (distance) P-C4' energy: -42.804
flat angles C4'-P-C4' energy: -48.863
flat angles P-C4'-P energy: -26.295
tors. eta vs tors. theta energy: -50.662
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: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -655.384353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.384353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.225187 (E_RNA)
where:
Base-Base interactions energy: -446.225
where: short stacking energy: -173.712
Base-Backbone interact. energy: -0.389
local terms energy: -210.610701
where:
bonds (distance) C4'-P energy: -41.631
bonds (distance) P-C4' energy: -40.454
flat angles C4'-P-C4' energy: -43.733
flat angles P-C4'-P energy: -30.573
tors. eta vs tors. theta energy: -54.220
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -637.958565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.958565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.981857 (E_RNA)
where:
Base-Base interactions energy: -445.983
where: short stacking energy: -192.179
Base-Backbone interact. energy: -0.965
local terms energy: -192.033322
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -40.057
flat angles C4'-P-C4' energy: -39.777
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -55.784
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: 6, replica: 4
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -620.035545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.035545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.414227 (E_RNA)
where:
Base-Base interactions energy: -441.299
where: short stacking energy: -171.603
Base-Backbone interact. energy: 0.199
local terms energy: -179.314888
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -43.098
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -50.478
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: 7, replica: 5
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -620.684989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.684989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.324819 (E_RNA)
where:
Base-Base interactions energy: -445.609
where: short stacking energy: -173.359
Base-Backbone interact. energy: -0.260
local terms energy: -175.455327
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -38.205
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -49.075
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: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -604.440730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.440730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.336016 (E_RNA)
where:
Base-Base interactions energy: -415.819
where: short stacking energy: -168.432
Base-Backbone interact. energy: 2.040
local terms energy: -191.556906
where:
bonds (distance) C4'-P energy: -33.824
bonds (distance) P-C4' energy: -40.252
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -55.256
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: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -547.309659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.294196 (E_RNA)
where:
Base-Base interactions energy: -384.266
where: short stacking energy: -159.408
Base-Backbone interact. energy: 0.148
local terms energy: -166.175984
where:
bonds (distance) C4'-P energy: -22.659
bonds (distance) P-C4' energy: -38.555
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -31.404
tors. eta vs tors. theta energy: -43.440
Dist. restrs. and SS energy: 2.985 (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: 8
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -554.294099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.294099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.818713 (E_RNA)
where:
Base-Base interactions energy: -386.775
where: short stacking energy: -146.357
Base-Backbone interact. energy: -0.266
local terms energy: -168.777580
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -38.016
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -50.009
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -715.326893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.326893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.440521 (E_RNA)
where:
Base-Base interactions energy: -499.209
where: short stacking energy: -201.478
Base-Backbone interact. energy: -1.516
local terms energy: -214.715244
where:
bonds (distance) C4'-P energy: -38.172
bonds (distance) P-C4' energy: -40.119
flat angles C4'-P-C4' energy: -44.526
flat angles P-C4'-P energy: -30.053
tors. eta vs tors. theta energy: -61.846
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -673.658365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.908512 (E_RNA)
where:
Base-Base interactions energy: -475.612
where: short stacking energy: -196.753
Base-Backbone interact. energy: -0.124
local terms energy: -198.172947
where:
bonds (distance) C4'-P energy: -38.708
bonds (distance) P-C4' energy: -34.694
flat angles C4'-P-C4' energy: -38.597
flat angles P-C4'-P energy: -30.054
tors. eta vs tors. theta energy: -56.119
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: 244
Temperature: 1.000000
Total energy: -682.074322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.074322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.522037 (E_RNA)
where:
Base-Base interactions energy: -469.092
where: short stacking energy: -194.678
Base-Backbone interact. energy: -0.193
local terms energy: -213.237000
where:
bonds (distance) C4'-P energy: -35.947
bonds (distance) P-C4' energy: -41.716
flat angles C4'-P-C4' energy: -46.899
flat angles P-C4'-P energy: -29.189
tors. eta vs tors. theta energy: -59.486
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -654.271674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.271674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.646217 (E_RNA)
where:
Base-Base interactions energy: -448.501
where: short stacking energy: -179.111
Base-Backbone interact. energy: -0.097
local terms energy: -206.048592
where:
bonds (distance) C4'-P energy: -34.767
bonds (distance) P-C4' energy: -39.543
flat angles C4'-P-C4' energy: -45.683
flat angles P-C4'-P energy: -29.388
tors. eta vs tors. theta energy: -56.667
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -644.839867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.839867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.614993 (E_RNA)
where:
Base-Base interactions energy: -450.128
where: short stacking energy: -181.858
Base-Backbone interact. energy: -0.788
local terms energy: -194.699012
where:
bonds (distance) C4'-P energy: -38.716
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -39.423
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -58.370
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -620.981817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.981817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.982205 (E_RNA)
where:
Base-Base interactions energy: -439.170
where: short stacking energy: -178.277
Base-Backbone interact. energy: -2.229
local terms energy: -182.583449
where:
bonds (distance) C4'-P energy: -32.839
bonds (distance) P-C4' energy: -36.576
flat angles C4'-P-C4' energy: -41.500
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -619.208846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.208846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.827783 (E_RNA)
where:
Base-Base interactions energy: -427.480
where: short stacking energy: -176.658
Base-Backbone interact. energy: -1.094
local terms energy: -191.253669
where:
bonds (distance) C4'-P energy: -33.812
bonds (distance) P-C4' energy: -40.064
flat angles C4'-P-C4' energy: -38.561
flat angles P-C4'-P energy: -28.520
tors. eta vs tors. theta energy: -50.296
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: 5
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -611.153983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.153983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.826438 (E_RNA)
where:
Base-Base interactions energy: -430.045
where: short stacking energy: -185.425
Base-Backbone interact. energy: -0.313
local terms energy: -182.468706
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -39.960
flat angles P-C4'-P energy: -32.520
tors. eta vs tors. theta energy: -54.637
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -538.563832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.599222 (E_RNA)
where:
Base-Base interactions energy: -386.917
where: short stacking energy: -153.658
Base-Backbone interact. energy: 2.140
local terms energy: -159.822407
where:
bonds (distance) C4'-P energy: -32.437
bonds (distance) P-C4' energy: -37.539
flat angles C4'-P-C4' energy: -29.504
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -36.812
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -554.136181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.136181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.042012 (E_RNA)
where:
Base-Base interactions energy: -386.825
where: short stacking energy: -155.799
Base-Backbone interact. energy: -0.400
local terms energy: -167.816654
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -39.032
flat angles C4'-P-C4' energy: -38.875
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -39.596
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: 1, replica: 7
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -713.780939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.780939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.239219 (E_RNA)
where:
Base-Base interactions energy: -498.424
where: short stacking energy: -189.602
Base-Backbone interact. energy: -0.356
local terms energy: -215.459099
where:
bonds (distance) C4'-P energy: -43.873
bonds (distance) P-C4' energy: -37.064
flat angles C4'-P-C4' energy: -47.335
flat angles P-C4'-P energy: -30.203
tors. eta vs tors. theta energy: -56.985
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: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -685.532183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.532183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.921994 (E_RNA)
where:
Base-Base interactions energy: -477.508
where: short stacking energy: -188.473
Base-Backbone interact. energy: -0.359
local terms energy: -208.054830
where:
bonds (distance) C4'-P energy: -39.412
bonds (distance) P-C4' energy: -36.621
flat angles C4'-P-C4' energy: -41.194
flat angles P-C4'-P energy: -33.279
tors. eta vs tors. theta energy: -57.549
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -684.292275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.292275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.721819 (E_RNA)
where:
Base-Base interactions energy: -463.972
where: short stacking energy: -195.505
Base-Backbone interact. energy: -0.242
local terms energy: -220.507238
where:
bonds (distance) C4'-P energy: -40.605
bonds (distance) P-C4' energy: -43.092
flat angles C4'-P-C4' energy: -46.211
flat angles P-C4'-P energy: -33.834
tors. eta vs tors. theta energy: -56.764
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -668.149250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.743566 (E_RNA)
where:
Base-Base interactions energy: -464.175
where: short stacking energy: -177.775
Base-Backbone interact. energy: -0.896
local terms energy: -203.672820
where:
bonds (distance) C4'-P energy: -39.227
bonds (distance) P-C4' energy: -43.677
flat angles C4'-P-C4' energy: -42.865
flat angles P-C4'-P energy: -31.302
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -667.345799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.345799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.811962 (E_RNA)
where:
Base-Base interactions energy: -472.304
where: short stacking energy: -192.735
Base-Backbone interact. energy: -0.219
local terms energy: -195.289226
where:
bonds (distance) C4'-P energy: -39.718
bonds (distance) P-C4' energy: -40.322
flat angles C4'-P-C4' energy: -39.995
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -54.393
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -611.559136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.345418 (E_RNA)
where:
Base-Base interactions energy: -427.775
where: short stacking energy: -188.887
Base-Backbone interact. energy: -1.817
local terms energy: -183.753800
where:
bonds (distance) C4'-P energy: -35.960
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -35.529
flat angles P-C4'-P energy: -28.513
tors. eta vs tors. theta energy: -56.988
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: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -619.086083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.086083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.896645 (E_RNA)
where:
Base-Base interactions energy: -434.680
where: short stacking energy: -179.548
Base-Backbone interact. energy: -2.026
local terms energy: -183.190437
where:
bonds (distance) C4'-P energy: -29.901
bonds (distance) P-C4' energy: -41.461
flat angles C4'-P-C4' energy: -39.113
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -53.206
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: 8, replica: 10
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -545.560029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.560029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.930785 (E_RNA)
where:
Base-Base interactions energy: -380.191
where: short stacking energy: -156.099
Base-Backbone interact. energy: -0.738
local terms energy: -167.002310
where:
bonds (distance) C4'-P energy: -36.002
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -43.048
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: 9, replica: 5
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -588.484229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.509188 (E_RNA)
where:
Base-Base interactions energy: -410.522
where: short stacking energy: -165.108
Base-Backbone interact. energy: -0.462
local terms energy: -178.525472
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -34.815
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -35.203
tors. eta vs tors. theta energy: -47.919
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: 10, replica: 8
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -555.872698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.872698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.215452 (E_RNA)
where:
Base-Base interactions energy: -381.806
where: short stacking energy: -156.459
Base-Backbone interact. energy: -0.922
local terms energy: -174.487909
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -35.559
flat angles C4'-P-C4' energy: -40.416
flat angles P-C4'-P energy: -30.409
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -701.258653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.258653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.503321 (E_RNA)
where:
Base-Base interactions energy: -482.536
where: short stacking energy: -192.787
Base-Backbone interact. energy: -0.707
local terms energy: -218.260342
where:
bonds (distance) C4'-P energy: -38.623
bonds (distance) P-C4' energy: -42.505
flat angles C4'-P-C4' energy: -45.250
flat angles P-C4'-P energy: -33.396
tors. eta vs tors. theta energy: -58.486
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: 7
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -705.659156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.659156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.336274 (E_RNA)
where:
Base-Base interactions energy: -508.136
where: short stacking energy: -189.349
Base-Backbone interact. energy: -0.941
local terms energy: -197.258930
where:
bonds (distance) C4'-P energy: -32.967
bonds (distance) P-C4' energy: -40.931
flat angles C4'-P-C4' energy: -38.303
flat angles P-C4'-P energy: -34.472
tors. eta vs tors. theta energy: -50.586
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: 3, replica: 1
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -676.816003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.816003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.109974 (E_RNA)
where:
Base-Base interactions energy: -473.191
where: short stacking energy: -193.368
Base-Backbone interact. energy: 2.101
local terms energy: -206.019696
where:
bonds (distance) C4'-P energy: -42.488
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -46.198
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -59.983
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: 4
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -655.372721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.372721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.704605 (E_RNA)
where:
Base-Base interactions energy: -456.668
where: short stacking energy: -195.656
Base-Backbone interact. energy: -0.484
local terms energy: -198.552953
where:
bonds (distance) C4'-P energy: -36.999
bonds (distance) P-C4' energy: -38.727
flat angles C4'-P-C4' energy: -40.132
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -56.886
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: 6
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -633.118842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.118842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.665579 (E_RNA)
where:
Base-Base interactions energy: -444.383
where: short stacking energy: -189.525
Base-Backbone interact. energy: 0.839
local terms energy: -190.121114
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -35.365
flat angles C4'-P-C4' energy: -44.272
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -54.738
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: 3
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -624.546437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.546437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.426815 (E_RNA)
where:
Base-Base interactions energy: -430.312
where: short stacking energy: -174.672
Base-Backbone interact. energy: -1.453
local terms energy: -193.662692
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -38.938
flat angles C4'-P-C4' energy: -42.933
flat angles P-C4'-P energy: -31.835
tors. eta vs tors. theta energy: -51.543
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -618.398044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.398044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.829640 (E_RNA)
where:
Base-Base interactions energy: -428.889
where: short stacking energy: -169.662
Base-Backbone interact. energy: -0.737
local terms energy: -189.203258
where:
bonds (distance) C4'-P energy: -34.895
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -37.519
flat angles P-C4'-P energy: -29.970
tors. eta vs tors. theta energy: -53.835
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: 8, replica: 10
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -575.316578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.686734 (E_RNA)
where:
Base-Base interactions energy: -412.311
where: short stacking energy: -163.428
Base-Backbone interact. energy: 2.433
local terms energy: -166.808554
where:
bonds (distance) C4'-P energy: -31.954
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -39.645
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -43.907
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: 9, replica: 8
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -579.948887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.948887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.839311 (E_RNA)
where:
Base-Base interactions energy: -394.245
where: short stacking energy: -168.142
Base-Backbone interact. energy: -0.367
local terms energy: -186.226920
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -42.636
flat angles P-C4'-P energy: -29.954
tors. eta vs tors. theta energy: -51.084
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -585.657367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.657367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.006962 (E_RNA)
where:
Base-Base interactions energy: -393.603
where: short stacking energy: -161.580
Base-Backbone interact. energy: -0.758
local terms energy: -192.645605
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -40.057
flat angles C4'-P-C4' energy: -42.018
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -55.623
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: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -719.277414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.277414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.398476 (E_RNA)
where:
Base-Base interactions energy: -486.129
where: short stacking energy: -204.109
Base-Backbone interact. energy: -1.618
local terms energy: -231.651790
where:
bonds (distance) C4'-P energy: -40.623
bonds (distance) P-C4' energy: -45.155
flat angles C4'-P-C4' energy: -45.102
flat angles P-C4'-P energy: -36.803
tors. eta vs tors. theta energy: -63.969
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -703.159204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.648662 (E_RNA)
where:
Base-Base interactions energy: -492.313
where: short stacking energy: -192.354
Base-Backbone interact. energy: -0.715
local terms energy: -210.620630
where:
bonds (distance) C4'-P energy: -38.163
bonds (distance) P-C4' energy: -41.623
flat angles C4'-P-C4' energy: -35.998
flat angles P-C4'-P energy: -33.870
tors. eta vs tors. theta energy: -60.967
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: 3, replica: 1
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -672.718001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.718001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.222544 (E_RNA)
where:
Base-Base interactions energy: -469.660
where: short stacking energy: -186.138
Base-Backbone interact. energy: -0.372
local terms energy: -203.189728
where:
bonds (distance) C4'-P energy: -36.001
bonds (distance) P-C4' energy: -46.316
flat angles C4'-P-C4' energy: -38.345
flat angles P-C4'-P energy: -32.319
tors. eta vs tors. theta energy: -50.210
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: 247
Temperature: 1.050000
Total energy: -657.466063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.466063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.854146 (E_RNA)
where:
Base-Base interactions energy: -474.230
where: short stacking energy: -186.412
Base-Backbone interact. energy: -0.437
local terms energy: -183.187182
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -43.533
flat angles P-C4'-P energy: -31.159
tors. eta vs tors. theta energy: -55.087
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: 4
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -648.689972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.689972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.397834 (E_RNA)
where:
Base-Base interactions energy: -445.923
where: short stacking energy: -183.412
Base-Backbone interact. energy: -1.365
local terms energy: -202.109634
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -41.558
flat angles C4'-P-C4' energy: -44.241
flat angles P-C4'-P energy: -32.325
tors. eta vs tors. theta energy: -55.773
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: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -622.765478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.765478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.524919 (E_RNA)
where:
Base-Base interactions energy: -443.364
where: short stacking energy: -179.116
Base-Backbone interact. energy: -0.560
local terms energy: -179.601017
where:
bonds (distance) C4'-P energy: -36.780
bonds (distance) P-C4' energy: -37.938
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -26.097
tors. eta vs tors. theta energy: -50.434
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: 3
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -602.350092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.350092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.754768 (E_RNA)
where:
Base-Base interactions energy: -409.499
where: short stacking energy: -178.484
Base-Backbone interact. energy: 0.937
local terms energy: -198.192352
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -45.714
flat angles C4'-P-C4' energy: -43.840
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -50.733
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -580.205353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.205353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.839911 (E_RNA)
where:
Base-Base interactions energy: -411.202
where: short stacking energy: -169.670
Base-Backbone interact. energy: 1.090
local terms energy: -170.728472
where:
bonds (distance) C4'-P energy: -31.679
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -27.507
tors. eta vs tors. theta energy: -40.931
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: 9, replica: 8
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -562.761337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.761337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.581321 (E_RNA)
where:
Base-Base interactions energy: -398.216
where: short stacking energy: -159.410
Base-Backbone interact. energy: -0.814
local terms energy: -164.550581
where:
bonds (distance) C4'-P energy: -22.192
bonds (distance) P-C4' energy: -35.701
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -28.383
tors. eta vs tors. theta energy: -45.785
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: 10, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -559.896991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.896991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.473571 (E_RNA)
where:
Base-Base interactions energy: -395.309
where: short stacking energy: -150.687
Base-Backbone interact. energy: -1.185
local terms energy: -163.979968
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -30.195
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -41.279
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: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -710.363019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.363019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.625895 (E_RNA)
where:
Base-Base interactions energy: -493.651
where: short stacking energy: -199.012
Base-Backbone interact. energy: -0.795
local terms energy: -216.179661
where:
bonds (distance) C4'-P energy: -36.714
bonds (distance) P-C4' energy: -41.498
flat angles C4'-P-C4' energy: -48.380
flat angles P-C4'-P energy: -28.909
tors. eta vs tors. theta energy: -60.678
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: 248
Temperature: 0.950000
Total energy: -696.618832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.618832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.795532 (E_RNA)
where:
Base-Base interactions energy: -485.362
where: short stacking energy: -203.697
Base-Backbone interact. energy: -0.961
local terms energy: -210.472736
where:
bonds (distance) C4'-P energy: -36.250
bonds (distance) P-C4' energy: -42.073
flat angles C4'-P-C4' energy: -46.559
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -59.740
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: 248
Temperature: 1.000000
Total energy: -673.623752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.623752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.833826 (E_RNA)
where:
Base-Base interactions energy: -462.643
where: short stacking energy: -193.836
Base-Backbone interact. energy: -0.320
local terms energy: -210.870776
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -41.144
flat angles C4'-P-C4' energy: -44.900
flat angles P-C4'-P energy: -29.116
tors. eta vs tors. theta energy: -64.905
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: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -668.008096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.008096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.114638 (E_RNA)
where:
Base-Base interactions energy: -478.212
where: short stacking energy: -191.538
Base-Backbone interact. energy: -1.062
local terms energy: -188.840880
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -43.717
flat angles P-C4'-P energy: -30.439
tors. eta vs tors. theta energy: -51.731
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: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -668.011262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.011262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.626626 (E_RNA)
where:
Base-Base interactions energy: -464.890
where: short stacking energy: -187.863
Base-Backbone interact. energy: 0.420
local terms energy: -204.155978
where:
bonds (distance) C4'-P energy: -40.799
bonds (distance) P-C4' energy: -38.960
flat angles C4'-P-C4' energy: -41.233
flat angles P-C4'-P energy: -30.373
tors. eta vs tors. theta energy: -52.790
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: 6, replica: 4
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -618.260608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.260608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.014742 (E_RNA)
where:
Base-Base interactions energy: -434.198
where: short stacking energy: -179.739
Base-Backbone interact. energy: -0.152
local terms energy: -184.665222
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -37.629
flat angles C4'-P-C4' energy: -41.876
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -53.867
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: 3
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -626.785342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.785342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.682837 (E_RNA)
where:
Base-Base interactions energy: -425.856
where: short stacking energy: -178.875
Base-Backbone interact. energy: -0.950
local terms energy: -200.876890
where:
bonds (distance) C4'-P energy: -38.307
bonds (distance) P-C4' energy: -39.335
flat angles C4'-P-C4' energy: -39.400
flat angles P-C4'-P energy: -30.237
tors. eta vs tors. theta energy: -53.598
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: 10
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -602.113297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.113297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.699098 (E_RNA)
where:
Base-Base interactions energy: -426.139
where: short stacking energy: -168.834
Base-Backbone interact. energy: -0.968
local terms energy: -176.592128
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -38.890
flat angles C4'-P-C4' energy: -38.675
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -591.691693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.691693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.593216 (E_RNA)
where:
Base-Base interactions energy: -397.916
where: short stacking energy: -160.626
Base-Backbone interact. energy: 0.049
local terms energy: -194.725755
where:
bonds (distance) C4'-P energy: -43.862
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -39.586
flat angles P-C4'-P energy: -27.327
tors. eta vs tors. theta energy: -54.191
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -543.118819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.118819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.978149 (E_RNA)
where:
Base-Base interactions energy: -363.052
where: short stacking energy: -145.705
Base-Backbone interact. energy: 0.833
local terms energy: -181.759142
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -34.013
flat angles P-C4'-P energy: -31.092
tors. eta vs tors. theta energy: -51.150
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: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -701.703923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.703923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.257532 (E_RNA)
where:
Base-Base interactions energy: -493.475
where: short stacking energy: -204.741
Base-Backbone interact. energy: -0.487
local terms energy: -208.296065
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -40.445
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -28.901
tors. eta vs tors. theta energy: -61.648
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -692.511402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.511402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.949627 (E_RNA)
where:
Base-Base interactions energy: -471.771
where: short stacking energy: -202.534
Base-Backbone interact. energy: 0.102
local terms energy: -221.281053
where:
bonds (distance) C4'-P energy: -39.470
bonds (distance) P-C4' energy: -42.402
flat angles C4'-P-C4' energy: -41.106
flat angles P-C4'-P energy: -31.848
tors. eta vs tors. theta energy: -66.455
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -674.687005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.687005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.739301 (E_RNA)
where:
Base-Base interactions energy: -468.207
where: short stacking energy: -201.285
Base-Backbone interact. energy: -1.998
local terms energy: -206.534879
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -45.743
flat angles P-C4'-P energy: -34.644
tors. eta vs tors. theta energy: -58.181
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -662.177245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.177245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.826553 (E_RNA)
where:
Base-Base interactions energy: -464.118
where: short stacking energy: -184.133
Base-Backbone interact. energy: 0.006
local terms energy: -198.714688
where:
bonds (distance) C4'-P energy: -35.380
bonds (distance) P-C4' energy: -46.483
flat angles C4'-P-C4' energy: -35.944
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -55.487
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: 249
Temperature: 1.100000
Total energy: -652.457875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.457875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.782632 (E_RNA)
where:
Base-Base interactions energy: -449.484
where: short stacking energy: -184.298
Base-Backbone interact. energy: 0.541
local terms energy: -203.839878
where:
bonds (distance) C4'-P energy: -38.714
bonds (distance) P-C4' energy: -35.634
flat angles C4'-P-C4' energy: -43.064
flat angles P-C4'-P energy: -32.274
tors. eta vs tors. theta energy: -54.153
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: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -633.064898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.064898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.725155 (E_RNA)
where:
Base-Base interactions energy: -452.311
where: short stacking energy: -180.208
Base-Backbone interact. energy: 2.105
local terms energy: -183.519295
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -37.894
flat angles C4'-P-C4' energy: -42.325
flat angles P-C4'-P energy: -29.604
tors. eta vs tors. theta energy: -51.904
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -616.208734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.208734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.502116 (E_RNA)
where:
Base-Base interactions energy: -418.465
where: short stacking energy: -166.572
Base-Backbone interact. energy: -1.176
local terms energy: -196.861931
where:
bonds (distance) C4'-P energy: -36.186
bonds (distance) P-C4' energy: -44.741
flat angles C4'-P-C4' energy: -40.187
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -50.041
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: 8, replica: 5
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -613.189550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.189550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.895475 (E_RNA)
where:
Base-Base interactions energy: -448.299
where: short stacking energy: -176.709
Base-Backbone interact. energy: -0.874
local terms energy: -164.722847
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -32.638
flat angles C4'-P-C4' energy: -39.407
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -51.753
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -597.055991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.055991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.527470 (E_RNA)
where:
Base-Base interactions energy: -411.184
where: short stacking energy: -164.462
Base-Backbone interact. energy: -0.667
local terms energy: -185.676058
where:
bonds (distance) C4'-P energy: -38.061
bonds (distance) P-C4' energy: -35.273
flat angles C4'-P-C4' energy: -39.418
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -51.997
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: 8
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -550.777230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.777230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.253174 (E_RNA)
where:
Base-Base interactions energy: -373.002
where: short stacking energy: -142.589
Base-Backbone interact. energy: -0.751
local terms energy: -177.500493
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -35.676
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -50.538
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: 1, replica: 6
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -703.386607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.386607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.509171 (E_RNA)
where:
Base-Base interactions energy: -484.282
where: short stacking energy: -204.977
Base-Backbone interact. energy: -0.039
local terms energy: -219.188414
where:
bonds (distance) C4'-P energy: -36.407
bonds (distance) P-C4' energy: -41.059
flat angles C4'-P-C4' energy: -47.087
flat angles P-C4'-P energy: -29.523
tors. eta vs tors. theta energy: -65.112
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -681.012075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.012075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.222682 (E_RNA)
where:
Base-Base interactions energy: -472.408
where: short stacking energy: -193.193
Base-Backbone interact. energy: 0.903
local terms energy: -209.717497
where:
bonds (distance) C4'-P energy: -42.121
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -47.665
flat angles P-C4'-P energy: -31.067
tors. eta vs tors. theta energy: -57.396
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: 3, replica: 2
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -675.872364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.872364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.143211 (E_RNA)
where:
Base-Base interactions energy: -475.820
where: short stacking energy: -196.113
Base-Backbone interact. energy: -1.678
local terms energy: -198.645613
where:
bonds (distance) C4'-P energy: -35.421
bonds (distance) P-C4' energy: -39.598
flat angles C4'-P-C4' energy: -44.563
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -57.832
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: 4, replica: 9
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -657.463316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.809025 (E_RNA)
where:
Base-Base interactions energy: -451.971
where: short stacking energy: -177.061
Base-Backbone interact. energy: -0.658
local terms energy: -205.179705
where:
bonds (distance) C4'-P energy: -35.865
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -46.493
flat angles P-C4'-P energy: -29.818
tors. eta vs tors. theta energy: -57.805
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: 5, replica: 3
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -627.472355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.132585 (E_RNA)
where:
Base-Base interactions energy: -429.681
where: short stacking energy: -169.070
Base-Backbone interact. energy: -1.731
local terms energy: -196.720675
where:
bonds (distance) C4'-P energy: -38.193
bonds (distance) P-C4' energy: -40.177
flat angles C4'-P-C4' energy: -38.980
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -54.529
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -628.656544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.656544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.356045 (E_RNA)
where:
Base-Base interactions energy: -447.262
where: short stacking energy: -187.718
Base-Backbone interact. energy: -0.831
local terms energy: -181.262979
where:
bonds (distance) C4'-P energy: -34.290
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -42.011
flat angles P-C4'-P energy: -32.168
tors. eta vs tors. theta energy: -51.255
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: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -619.317619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.317619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.168105 (E_RNA)
where:
Base-Base interactions energy: -430.439
where: short stacking energy: -172.555
Base-Backbone interact. energy: -1.126
local terms energy: -188.603267
where:
bonds (distance) C4'-P energy: -39.454
bonds (distance) P-C4' energy: -31.370
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -28.246
tors. eta vs tors. theta energy: -54.172
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: 8, replica: 5
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -616.728077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.728077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.142504 (E_RNA)
where:
Base-Base interactions energy: -438.630
where: short stacking energy: -158.748
Base-Backbone interact. energy: -0.668
local terms energy: -178.845042
where:
bonds (distance) C4'-P energy: -40.854
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -38.834
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -41.828
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -569.527013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.527013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.397712 (E_RNA)
where:
Base-Base interactions energy: -405.674
where: short stacking energy: -160.487
Base-Backbone interact. energy: -1.470
local terms energy: -163.252920
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -40.480
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -44.523
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -558.339604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.339604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.376118 (E_RNA)
where:
Base-Base interactions energy: -385.105
where: short stacking energy: -147.472
Base-Backbone interact. energy: -0.295
local terms energy: -174.975555
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -28.216
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -700.047126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.047126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.324861 (E_RNA)
where:
Base-Base interactions energy: -479.475
where: short stacking energy: -195.118
Base-Backbone interact. energy: -0.591
local terms energy: -220.259105
where:
bonds (distance) C4'-P energy: -40.282
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -45.979
flat angles P-C4'-P energy: -34.059
tors. eta vs tors. theta energy: -62.524
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: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -690.222784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.222784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.883844 (E_RNA)
where:
Base-Base interactions energy: -478.620
where: short stacking energy: -197.442
Base-Backbone interact. energy: -0.603
local terms energy: -211.660337
where:
bonds (distance) C4'-P energy: -43.023
bonds (distance) P-C4' energy: -35.619
flat angles C4'-P-C4' energy: -45.439
flat angles P-C4'-P energy: -28.933
tors. eta vs tors. theta energy: -58.646
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -688.640544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.854791 (E_RNA)
where:
Base-Base interactions energy: -479.234
where: short stacking energy: -190.920
Base-Backbone interact. energy: -0.436
local terms energy: -209.184812
where:
bonds (distance) C4'-P energy: -41.979
bonds (distance) P-C4' energy: -41.440
flat angles C4'-P-C4' energy: -43.877
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -54.927
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: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -637.104185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.444120 (E_RNA)
where:
Base-Base interactions energy: -444.486
where: short stacking energy: -187.269
Base-Backbone interact. energy: -1.997
local terms energy: -191.961033
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -35.705
flat angles C4'-P-C4' energy: -43.984
flat angles P-C4'-P energy: -25.833
tors. eta vs tors. theta energy: -54.767
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: 5, replica: 9
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -646.891290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.891290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.357195 (E_RNA)
where:
Base-Base interactions energy: -449.971
where: short stacking energy: -194.009
Base-Backbone interact. energy: -0.366
local terms energy: -197.020469
where:
bonds (distance) C4'-P energy: -33.664
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -30.329
tors. eta vs tors. theta energy: -60.546
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -624.103163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.103163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.536703 (E_RNA)
where:
Base-Base interactions energy: -439.116
where: short stacking energy: -181.752
Base-Backbone interact. energy: -1.117
local terms energy: -184.303571
where:
bonds (distance) C4'-P energy: -33.612
bonds (distance) P-C4' energy: -36.914
flat angles C4'-P-C4' energy: -37.125
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -622.151403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.151403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.568074 (E_RNA)
where:
Base-Base interactions energy: -431.698
where: short stacking energy: -183.338
Base-Backbone interact. energy: -0.760
local terms energy: -190.109833
where:
bonds (distance) C4'-P energy: -38.346
bonds (distance) P-C4' energy: -36.728
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -57.442
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -619.233805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.233805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.472760 (E_RNA)
where:
Base-Base interactions energy: -440.470
where: short stacking energy: -185.854
Base-Backbone interact. energy: -0.082
local terms energy: -178.920630
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -40.656
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -55.164
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: 9, replica: 5
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -611.463439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.463439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.889517 (E_RNA)
where:
Base-Base interactions energy: -426.097
where: short stacking energy: -168.328
Base-Backbone interact. energy: -1.294
local terms energy: -185.499023
where:
bonds (distance) C4'-P energy: -36.756
bonds (distance) P-C4' energy: -36.967
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -52.882
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -557.617895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.617895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.349852 (E_RNA)
where:
Base-Base interactions energy: -387.726
where: short stacking energy: -146.918
Base-Backbone interact. energy: -0.358
local terms energy: -171.266581
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -36.296
flat angles C4'-P-C4' energy: -41.879
flat angles P-C4'-P energy: -17.550
tors. eta vs tors. theta energy: -45.859
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -691.667693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.667693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.980395 (E_RNA)
where:
Base-Base interactions energy: -465.113
where: short stacking energy: -197.833
Base-Backbone interact. energy: -0.319
local terms energy: -226.548270
where:
bonds (distance) C4'-P energy: -45.924
bonds (distance) P-C4' energy: -40.529
flat angles C4'-P-C4' energy: -45.052
flat angles P-C4'-P energy: -34.414
tors. eta vs tors. theta energy: -60.629
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: 6
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -685.319339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.319339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.608772 (E_RNA)
where:
Base-Base interactions energy: -463.790
where: short stacking energy: -188.229
Base-Backbone interact. energy: -0.377
local terms energy: -221.441507
where:
bonds (distance) C4'-P energy: -43.788
bonds (distance) P-C4' energy: -41.399
flat angles C4'-P-C4' energy: -45.803
flat angles P-C4'-P energy: -30.775
tors. eta vs tors. theta energy: -59.677
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: 2
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -682.915227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.915227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.754568 (E_RNA)
where:
Base-Base interactions energy: -477.982
where: short stacking energy: -196.214
Base-Backbone interact. energy: 0.040
local terms energy: -205.812475
where:
bonds (distance) C4'-P energy: -36.834
bonds (distance) P-C4' energy: -40.725
flat angles C4'-P-C4' energy: -42.942
flat angles P-C4'-P energy: -28.061
tors. eta vs tors. theta energy: -57.251
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: 3
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -658.322312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.892300 (E_RNA)
where:
Base-Base interactions energy: -461.632
where: short stacking energy: -181.849
Base-Backbone interact. energy: 0.319
local terms energy: -197.579853
where:
bonds (distance) C4'-P energy: -39.307
bonds (distance) P-C4' energy: -36.612
flat angles C4'-P-C4' energy: -39.484
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -55.577
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: 9
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -649.410244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.739336 (E_RNA)
where:
Base-Base interactions energy: -445.777
where: short stacking energy: -184.509
Base-Backbone interact. energy: -0.086
local terms energy: -203.875856
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -37.726
flat angles C4'-P-C4' energy: -48.944
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -60.588
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: 1
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -642.047752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.047752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.289600 (E_RNA)
where:
Base-Base interactions energy: -431.049
where: short stacking energy: -184.575
Base-Backbone interact. energy: -0.411
local terms energy: -211.829709
where:
bonds (distance) C4'-P energy: -35.931
bonds (distance) P-C4' energy: -43.001
flat angles C4'-P-C4' energy: -41.600
flat angles P-C4'-P energy: -34.825
tors. eta vs tors. theta energy: -56.474
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: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -613.697858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.697858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.227455 (E_RNA)
where:
Base-Base interactions energy: -428.709
where: short stacking energy: -178.257
Base-Backbone interact. energy: -0.163
local terms energy: -185.355138
where:
bonds (distance) C4'-P energy: -33.496
bonds (distance) P-C4' energy: -38.965
flat angles C4'-P-C4' energy: -38.889
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -52.617
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: 4
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -597.942398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.942398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.580095 (E_RNA)
where:
Base-Base interactions energy: -415.218
where: short stacking energy: -170.744
Base-Backbone interact. energy: 1.300
local terms energy: -185.662281
where:
bonds (distance) C4'-P energy: -42.724
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -50.496
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -568.332774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.332774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.685147 (E_RNA)
where:
Base-Base interactions energy: -395.347
where: short stacking energy: -158.692
Base-Backbone interact. energy: -0.826
local terms energy: -176.511622
where:
bonds (distance) C4'-P energy: -36.079
bonds (distance) P-C4' energy: -38.187
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -571.052547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.380342 (E_RNA)
where:
Base-Base interactions energy: -400.670
where: short stacking energy: -146.729
Base-Backbone interact. energy: -0.835
local terms energy: -169.875213
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -45.276
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -45.904
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: 1, replica: 7
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -692.657826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.657826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.903076 (E_RNA)
where:
Base-Base interactions energy: -464.633
where: short stacking energy: -198.939
Base-Backbone interact. energy: 1.198
local terms energy: -229.468027
where:
bonds (distance) C4'-P energy: -42.553
bonds (distance) P-C4' energy: -45.974
flat angles C4'-P-C4' energy: -46.692
flat angles P-C4'-P energy: -30.490
tors. eta vs tors. theta energy: -63.759
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: 253
Temperature: 0.950000
Total energy: -698.413847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.413847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.662214 (E_RNA)
where:
Base-Base interactions energy: -477.622
where: short stacking energy: -206.927
Base-Backbone interact. energy: -0.907
local terms energy: -220.132532
where:
bonds (distance) C4'-P energy: -35.495
bonds (distance) P-C4' energy: -40.509
flat angles C4'-P-C4' energy: -46.624
flat angles P-C4'-P energy: -33.138
tors. eta vs tors. theta energy: -64.367
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: 2
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -661.046893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.046893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.655835 (E_RNA)
where:
Base-Base interactions energy: -459.549
where: short stacking energy: -197.083
Base-Backbone interact. energy: -1.638
local terms energy: -201.468167
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -41.165
flat angles C4'-P-C4' energy: -37.144
flat angles P-C4'-P energy: -32.839
tors. eta vs tors. theta energy: -59.696
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -667.590456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.043283 (E_RNA)
where:
Base-Base interactions energy: -457.703
where: short stacking energy: -185.594
Base-Backbone interact. energy: -0.321
local terms energy: -210.019220
where:
bonds (distance) C4'-P energy: -38.048
bonds (distance) P-C4' energy: -40.975
flat angles C4'-P-C4' energy: -46.706
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -57.658
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -646.533497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.533497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.059419 (E_RNA)
where:
Base-Base interactions energy: -443.411
where: short stacking energy: -190.044
Base-Backbone interact. energy: -1.172
local terms energy: -202.476419
where:
bonds (distance) C4'-P energy: -33.525
bonds (distance) P-C4' energy: -35.058
flat angles C4'-P-C4' energy: -42.114
flat angles P-C4'-P energy: -35.548
tors. eta vs tors. theta energy: -56.233
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -626.621879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.461933 (E_RNA)
where:
Base-Base interactions energy: -428.954
where: short stacking energy: -177.308
Base-Backbone interact. energy: -2.058
local terms energy: -196.449989
where:
bonds (distance) C4'-P energy: -30.634
bonds (distance) P-C4' energy: -41.490
flat angles C4'-P-C4' energy: -43.140
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -57.764
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: 7, replica: 1
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -625.694216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.553738 (E_RNA)
where:
Base-Base interactions energy: -434.228
where: short stacking energy: -180.811
Base-Backbone interact. energy: 2.187
local terms energy: -194.512608
where:
bonds (distance) C4'-P energy: -35.217
bonds (distance) P-C4' energy: -39.804
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -32.944
tors. eta vs tors. theta energy: -57.284
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: 10
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -570.499098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.499098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.346176 (E_RNA)
where:
Base-Base interactions energy: -386.039
where: short stacking energy: -161.540
Base-Backbone interact. energy: -0.228
local terms energy: -186.078829
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -42.098
flat angles C4'-P-C4' energy: -35.973
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -55.395
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -576.166780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.166780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.180132 (E_RNA)
where:
Base-Base interactions energy: -415.598
where: short stacking energy: -151.763
Base-Backbone interact. energy: 1.719
local terms energy: -163.300458
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -50.818
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: 5
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -547.008903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.008903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.462557 (E_RNA)
where:
Base-Base interactions energy: -386.371
where: short stacking energy: -159.477
Base-Backbone interact. energy: -1.780
local terms energy: -159.311702
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -34.299
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -26.431
tors. eta vs tors. theta energy: -44.802
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: 1, replica: 6
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -701.938419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.938419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.178475 (E_RNA)
where:
Base-Base interactions energy: -475.757
where: short stacking energy: -197.115
Base-Backbone interact. energy: -0.449
local terms energy: -225.972345
where:
bonds (distance) C4'-P energy: -38.821
bonds (distance) P-C4' energy: -45.696
flat angles C4'-P-C4' energy: -46.375
flat angles P-C4'-P energy: -31.145
tors. eta vs tors. theta energy: -63.935
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: 2, replica: 7
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -673.828989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.828989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.026070 (E_RNA)
where:
Base-Base interactions energy: -466.109
where: short stacking energy: -197.287
Base-Backbone interact. energy: -0.104
local terms energy: -207.813568
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -40.529
flat angles C4'-P-C4' energy: -45.033
flat angles P-C4'-P energy: -32.675
tors. eta vs tors. theta energy: -64.426
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: 3
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -671.160038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.160038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.401625 (E_RNA)
where:
Base-Base interactions energy: -466.118
where: short stacking energy: -189.263
Base-Backbone interact. energy: -0.702
local terms energy: -205.581317
where:
bonds (distance) C4'-P energy: -34.966
bonds (distance) P-C4' energy: -36.186
flat angles C4'-P-C4' energy: -48.755
flat angles P-C4'-P energy: -26.228
tors. eta vs tors. theta energy: -59.446
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: 4, replica: 2
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -655.911121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.911121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.453515 (E_RNA)
where:
Base-Base interactions energy: -453.076
where: short stacking energy: -189.785
Base-Backbone interact. energy: 2.216
local terms energy: -206.593456
where:
bonds (distance) C4'-P energy: -42.662
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -46.426
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -62.030
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -650.009909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.009909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.489618 (E_RNA)
where:
Base-Base interactions energy: -454.781
where: short stacking energy: -181.170
Base-Backbone interact. energy: -0.388
local terms energy: -195.320323
where:
bonds (distance) C4'-P energy: -36.397
bonds (distance) P-C4' energy: -39.429
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -60.934
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: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -633.162387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.162387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.488841 (E_RNA)
where:
Base-Base interactions energy: -447.063
where: short stacking energy: -187.337
Base-Backbone interact. energy: -0.210
local terms energy: -188.215956
where:
bonds (distance) C4'-P energy: -40.434
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -38.202
flat angles P-C4'-P energy: -28.942
tors. eta vs tors. theta energy: -49.910
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -591.947455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.947455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.507081 (E_RNA)
where:
Base-Base interactions energy: -409.772
where: short stacking energy: -161.713
Base-Backbone interact. energy: -0.260
local terms energy: -182.475642
where:
bonds (distance) C4'-P energy: -36.505
bonds (distance) P-C4' energy: -36.072
flat angles C4'-P-C4' energy: -41.648
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -48.465
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: 1
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -609.319135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.319135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.298174 (E_RNA)
where:
Base-Base interactions energy: -415.055
where: short stacking energy: -153.132
Base-Backbone interact. energy: -1.004
local terms energy: -194.238757
where:
bonds (distance) C4'-P energy: -35.191
bonds (distance) P-C4' energy: -39.953
flat angles C4'-P-C4' energy: -45.346
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -49.003
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: 9, replica: 4
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -584.774469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.774469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.197867 (E_RNA)
where:
Base-Base interactions energy: -409.174
where: short stacking energy: -155.685
Base-Backbone interact. energy: -1.877
local terms energy: -179.146435
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -38.469
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -50.547
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -570.063289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.552013 (E_RNA)
where:
Base-Base interactions energy: -407.992
where: short stacking energy: -164.200
Base-Backbone interact. energy: -0.829
local terms energy: -161.731442
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -22.397
flat angles C4'-P-C4' energy: -36.949
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -44.145
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: 255
Temperature: 0.900000
Total energy: -690.093887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.093887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.312955 (E_RNA)
where:
Base-Base interactions energy: -487.495
where: short stacking energy: -212.028
Base-Backbone interact. energy: -0.347
local terms energy: -202.470562
where:
bonds (distance) C4'-P energy: -38.738
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -33.254
tors. eta vs tors. theta energy: -62.707
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: 3
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -680.778506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.778506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.686841 (E_RNA)
where:
Base-Base interactions energy: -465.632
where: short stacking energy: -193.178
Base-Backbone interact. energy: -1.222
local terms energy: -214.831886
where:
bonds (distance) C4'-P energy: -40.956
bonds (distance) P-C4' energy: -42.254
flat angles C4'-P-C4' energy: -42.080
flat angles P-C4'-P energy: -28.931
tors. eta vs tors. theta energy: -60.611
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -666.167907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.167907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.505075 (E_RNA)
where:
Base-Base interactions energy: -448.538
where: short stacking energy: -185.635
Base-Backbone interact. energy: -0.637
local terms energy: -217.329428
where:
bonds (distance) C4'-P energy: -39.590
bonds (distance) P-C4' energy: -40.582
flat angles C4'-P-C4' energy: -51.631
flat angles P-C4'-P energy: -32.088
tors. eta vs tors. theta energy: -53.438
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: 4, replica: 2
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -652.492793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.492793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.991843 (E_RNA)
where:
Base-Base interactions energy: -446.058
where: short stacking energy: -185.273
Base-Backbone interact. energy: -1.495
local terms energy: -205.439022
where:
bonds (distance) C4'-P energy: -33.588
bonds (distance) P-C4' energy: -44.876
flat angles C4'-P-C4' energy: -46.305
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -55.205
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: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -655.192461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.192461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.587613 (E_RNA)
where:
Base-Base interactions energy: -458.968
where: short stacking energy: -185.450
Base-Backbone interact. energy: -0.063
local terms energy: -196.556506
where:
bonds (distance) C4'-P energy: -36.439
bonds (distance) P-C4' energy: -34.690
flat angles C4'-P-C4' energy: -44.126
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -58.176
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: 9
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -640.310404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.310404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.595915 (E_RNA)
where:
Base-Base interactions energy: -439.025
where: short stacking energy: -184.130
Base-Backbone interact. energy: -0.293
local terms energy: -201.278027
where:
bonds (distance) C4'-P energy: -38.116
bonds (distance) P-C4' energy: -35.853
flat angles C4'-P-C4' energy: -41.524
flat angles P-C4'-P energy: -28.315
tors. eta vs tors. theta energy: -57.470
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -604.559857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.377061 (E_RNA)
where:
Base-Base interactions energy: -426.191
where: short stacking energy: -163.609
Base-Backbone interact. energy: -0.648
local terms energy: -178.537334
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -37.917
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -51.252
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -599.214961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.214961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.645743 (E_RNA)
where:
Base-Base interactions energy: -407.798
where: short stacking energy: -165.807
Base-Backbone interact. energy: -0.082
local terms energy: -191.766644
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -43.683
flat angles C4'-P-C4' energy: -35.915
flat angles P-C4'-P energy: -29.577
tors. eta vs tors. theta energy: -48.584
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: 4
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -593.899920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.899920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.962758 (E_RNA)
where:
Base-Base interactions energy: -411.464
where: short stacking energy: -156.343
Base-Backbone interact. energy: -1.219
local terms energy: -182.279885
where:
bonds (distance) C4'-P energy: -32.019
bonds (distance) P-C4' energy: -37.159
flat angles C4'-P-C4' energy: -35.701
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -49.812
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: 5
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -577.700273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.700273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.933785 (E_RNA)
where:
Base-Base interactions energy: -395.713
where: short stacking energy: -161.623
Base-Backbone interact. energy: -1.873
local terms energy: -181.348478
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -35.580
flat angles P-C4'-P energy: -33.152
tors. eta vs tors. theta energy: -51.338
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -697.059935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.059935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.521139 (E_RNA)
where:
Base-Base interactions energy: -484.917
where: short stacking energy: -205.114
Base-Backbone interact. energy: -0.820
local terms energy: -211.784287
where:
bonds (distance) C4'-P energy: -35.685
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -44.382
flat angles P-C4'-P energy: -28.484
tors. eta vs tors. theta energy: -66.838
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -672.309697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.309697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.003899 (E_RNA)
where:
Base-Base interactions energy: -455.650
where: short stacking energy: -189.165
Base-Backbone interact. energy: -0.637
local terms energy: -216.717650
where:
bonds (distance) C4'-P energy: -41.940
bonds (distance) P-C4' energy: -41.824
flat angles C4'-P-C4' energy: -45.548
flat angles P-C4'-P energy: -31.749
tors. eta vs tors. theta energy: -55.656
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -675.803762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.803762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.217323 (E_RNA)
where:
Base-Base interactions energy: -469.585
where: short stacking energy: -194.297
Base-Backbone interact. energy: 1.937
local terms energy: -209.570133
where:
bonds (distance) C4'-P energy: -41.208
bonds (distance) P-C4' energy: -41.384
flat angles C4'-P-C4' energy: -37.708
flat angles P-C4'-P energy: -30.973
tors. eta vs tors. theta energy: -58.297
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -647.382047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.382047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.258982 (E_RNA)
where:
Base-Base interactions energy: -443.911
where: short stacking energy: -169.174
Base-Backbone interact. energy: 1.000
local terms energy: -206.347847
where:
bonds (distance) C4'-P energy: -39.961
bonds (distance) P-C4' energy: -43.002
flat angles C4'-P-C4' energy: -35.187
flat angles P-C4'-P energy: -32.707
tors. eta vs tors. theta energy: -55.491
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -657.145306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.145306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.951021 (E_RNA)
where:
Base-Base interactions energy: -441.645
where: short stacking energy: -194.687
Base-Backbone interact. energy: 0.157
local terms energy: -216.463093
where:
bonds (distance) C4'-P energy: -39.996
bonds (distance) P-C4' energy: -42.499
flat angles C4'-P-C4' energy: -42.903
flat angles P-C4'-P energy: -29.654
tors. eta vs tors. theta energy: -61.411
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: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -636.409855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.409855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.457596 (E_RNA)
where:
Base-Base interactions energy: -446.087
where: short stacking energy: -178.250
Base-Backbone interact. energy: -0.840
local terms energy: -190.530860
where:
bonds (distance) C4'-P energy: -35.463
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -42.522
flat angles P-C4'-P energy: -29.381
tors. eta vs tors. theta energy: -55.126
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -612.557640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.557640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.217834 (E_RNA)
where:
Base-Base interactions energy: -430.427
where: short stacking energy: -176.670
Base-Backbone interact. energy: 0.571
local terms energy: -183.362072
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -28.305
flat angles C4'-P-C4' energy: -38.640
flat angles P-C4'-P energy: -32.997
tors. eta vs tors. theta energy: -54.551
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -609.063011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.063011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.408692 (E_RNA)
where:
Base-Base interactions energy: -425.250
where: short stacking energy: -162.814
Base-Backbone interact. energy: 0.323
local terms energy: -184.481818
where:
bonds (distance) C4'-P energy: -33.558
bonds (distance) P-C4' energy: -34.660
flat angles C4'-P-C4' energy: -44.982
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -47.802
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: 9, replica: 4
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -569.841598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.841598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.190437 (E_RNA)
where:
Base-Base interactions energy: -394.578
where: short stacking energy: -157.114
Base-Backbone interact. energy: 0.395
local terms energy: -178.006973
where:
bonds (distance) C4'-P energy: -32.630
bonds (distance) P-C4' energy: -35.344
flat angles C4'-P-C4' energy: -37.112
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -551.040503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.040503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.537258 (E_RNA)
where:
Base-Base interactions energy: -391.552
where: short stacking energy: -144.337
Base-Backbone interact. energy: 0.516
local terms energy: -163.501922
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -28.245
flat angles C4'-P-C4' energy: -39.017
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -49.784
Dist. restrs. and SS energy: 3.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -693.533993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.533993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.022290 (E_RNA)
where:
Base-Base interactions energy: -477.847
where: short stacking energy: -190.559
Base-Backbone interact. energy: -1.790
local terms energy: -214.384674
where:
bonds (distance) C4'-P energy: -42.131
bonds (distance) P-C4' energy: -40.426
flat angles C4'-P-C4' energy: -43.599
flat angles P-C4'-P energy: -32.037
tors. eta vs tors. theta energy: -56.193
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: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -680.577138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.976890 (E_RNA)
where:
Base-Base interactions energy: -476.558
where: short stacking energy: -184.923
Base-Backbone interact. energy: -0.816
local terms energy: -203.603544
where:
bonds (distance) C4'-P energy: -42.671
bonds (distance) P-C4' energy: -33.884
flat angles C4'-P-C4' energy: -39.728
flat angles P-C4'-P energy: -28.948
tors. eta vs tors. theta energy: -58.372
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -679.167785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.167785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.636434 (E_RNA)
where:
Base-Base interactions energy: -468.423
where: short stacking energy: -189.228
Base-Backbone interact. energy: -1.307
local terms energy: -209.906983
where:
bonds (distance) C4'-P energy: -37.507
bonds (distance) P-C4' energy: -39.366
flat angles C4'-P-C4' energy: -46.399
flat angles P-C4'-P energy: -31.684
tors. eta vs tors. theta energy: -54.951
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -674.220966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.220966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.390631 (E_RNA)
where:
Base-Base interactions energy: -469.110
where: short stacking energy: -201.533
Base-Backbone interact. energy: -0.137
local terms energy: -205.143433
where:
bonds (distance) C4'-P energy: -35.928
bonds (distance) P-C4' energy: -40.071
flat angles C4'-P-C4' energy: -42.105
flat angles P-C4'-P energy: -25.518
tors. eta vs tors. theta energy: -61.521
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: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -635.053757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.053757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.861244 (E_RNA)
where:
Base-Base interactions energy: -438.170
where: short stacking energy: -174.949
Base-Backbone interact. energy: -0.802
local terms energy: -196.889340
where:
bonds (distance) C4'-P energy: -36.295
bonds (distance) P-C4' energy: -38.336
flat angles C4'-P-C4' energy: -41.606
flat angles P-C4'-P energy: -30.157
tors. eta vs tors. theta energy: -50.495
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: 6, replica: 10
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -605.624693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.624693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.111700 (E_RNA)
where:
Base-Base interactions energy: -422.350
where: short stacking energy: -175.877
Base-Backbone interact. energy: 0.794
local terms energy: -184.555643
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -41.646
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -48.462
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: 7, replica: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -622.615335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.615335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.822117 (E_RNA)
where:
Base-Base interactions energy: -431.085
where: short stacking energy: -171.074
Base-Backbone interact. energy: -0.065
local terms energy: -191.672038
where:
bonds (distance) C4'-P energy: -36.459
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -43.953
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -52.543
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -613.037817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.037817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.428532 (E_RNA)
where:
Base-Base interactions energy: -442.041
where: short stacking energy: -157.518
Base-Backbone interact. energy: 0.074
local terms energy: -171.461828
where:
bonds (distance) C4'-P energy: -29.126
bonds (distance) P-C4' energy: -37.823
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -48.636
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: 9, replica: 4
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -575.684173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.453166 (E_RNA)
where:
Base-Base interactions energy: -397.223
where: short stacking energy: -172.570
Base-Backbone interact. energy: -1.697
local terms energy: -183.532949
where:
bonds (distance) C4'-P energy: -38.692
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -22.578
tors. eta vs tors. theta energy: -56.160
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -548.581324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.581324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.133506 (E_RNA)
where:
Base-Base interactions energy: -391.351
where: short stacking energy: -152.158
Base-Backbone interact. energy: -0.635
local terms energy: -157.147907
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -46.899
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: 1, replica: 7
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -696.734737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.456281 (E_RNA)
where:
Base-Base interactions energy: -473.398
where: short stacking energy: -195.343
Base-Backbone interact. energy: -0.787
local terms energy: -223.271297
where:
bonds (distance) C4'-P energy: -37.889
bonds (distance) P-C4' energy: -44.435
flat angles C4'-P-C4' energy: -45.799
flat angles P-C4'-P energy: -32.886
tors. eta vs tors. theta energy: -62.261
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: 2, replica: 6
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -694.943812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.943812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.561340 (E_RNA)
where:
Base-Base interactions energy: -488.567
where: short stacking energy: -187.390
Base-Backbone interact. energy: -2.398
local terms energy: -204.597066
where:
bonds (distance) C4'-P energy: -34.532
bonds (distance) P-C4' energy: -34.060
flat angles C4'-P-C4' energy: -41.335
flat angles P-C4'-P energy: -33.937
tors. eta vs tors. theta energy: -60.733
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -671.395866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.395866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.282963 (E_RNA)
where:
Base-Base interactions energy: -449.590
where: short stacking energy: -195.830
Base-Backbone interact. energy: -0.436
local terms energy: -225.256998
where:
bonds (distance) C4'-P energy: -41.684
bonds (distance) P-C4' energy: -40.318
flat angles C4'-P-C4' energy: -44.854
flat angles P-C4'-P energy: -33.865
tors. eta vs tors. theta energy: -64.536
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -672.081253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.081253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.309112 (E_RNA)
where:
Base-Base interactions energy: -467.505
where: short stacking energy: -188.291
Base-Backbone interact. energy: -1.331
local terms energy: -203.473492
where:
bonds (distance) C4'-P energy: -44.955
bonds (distance) P-C4' energy: -31.916
flat angles C4'-P-C4' energy: -43.372
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -57.405
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: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -656.257468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.257468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.476745 (E_RNA)
where:
Base-Base interactions energy: -448.443
where: short stacking energy: -172.759
Base-Backbone interact. energy: -0.487
local terms energy: -207.545954
where:
bonds (distance) C4'-P energy: -36.337
bonds (distance) P-C4' energy: -39.600
flat angles C4'-P-C4' energy: -43.685
flat angles P-C4'-P energy: -31.286
tors. eta vs tors. theta energy: -56.638
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: 6, replica: 10
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -605.803567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.371099 (E_RNA)
where:
Base-Base interactions energy: -428.558
where: short stacking energy: -170.081
Base-Backbone interact. energy: -0.625
local terms energy: -177.188173
where:
bonds (distance) C4'-P energy: -39.027
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -40.711
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -51.426
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: 1
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -601.374284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.374284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.137892 (E_RNA)
where:
Base-Base interactions energy: -414.931
where: short stacking energy: -154.964
Base-Backbone interact. energy: -0.776
local terms energy: -186.431505
where:
bonds (distance) C4'-P energy: -41.362
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -39.453
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -50.122
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: 9
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -598.248331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.248331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.055647 (E_RNA)
where:
Base-Base interactions energy: -412.888
where: short stacking energy: -158.543
Base-Backbone interact. energy: 0.665
local terms energy: -186.832487
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -38.809
flat angles C4'-P-C4' energy: -35.946
flat angles P-C4'-P energy: -30.162
tors. eta vs tors. theta energy: -45.909
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: 5
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -580.657435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.657435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.353449 (E_RNA)
where:
Base-Base interactions energy: -408.593
where: short stacking energy: -168.702
Base-Backbone interact. energy: -0.555
local terms energy: -172.205282
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -41.460
flat angles P-C4'-P energy: -27.786
tors. eta vs tors. theta energy: -51.659
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: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -564.249476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.249476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.080685 (E_RNA)
where:
Base-Base interactions energy: -396.828
where: short stacking energy: -160.980
Base-Backbone interact. energy: -0.664
local terms energy: -167.588429
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -28.063
tors. eta vs tors. theta energy: -45.462
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: 1, replica: 7
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -696.064504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.064504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.326307 (E_RNA)
where:
Base-Base interactions energy: -477.473
where: short stacking energy: -199.930
Base-Backbone interact. energy: -0.048
local terms energy: -218.804911
where:
bonds (distance) C4'-P energy: -32.277
bonds (distance) P-C4' energy: -41.341
flat angles C4'-P-C4' energy: -49.541
flat angles P-C4'-P energy: -32.103
tors. eta vs tors. theta energy: -63.543
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: 8
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -686.113411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.113411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.271516 (E_RNA)
where:
Base-Base interactions energy: -475.910
where: short stacking energy: -192.555
Base-Backbone interact. energy: 0.421
local terms energy: -210.782127
where:
bonds (distance) C4'-P energy: -39.238
bonds (distance) P-C4' energy: -37.014
flat angles C4'-P-C4' energy: -43.051
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -58.891
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: 6
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -680.494805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.494805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.770210 (E_RNA)
where:
Base-Base interactions energy: -489.237
where: short stacking energy: -196.714
Base-Backbone interact. energy: -0.376
local terms energy: -191.157101
where:
bonds (distance) C4'-P energy: -34.654
bonds (distance) P-C4' energy: -33.777
flat angles C4'-P-C4' energy: -40.383
flat angles P-C4'-P energy: -28.728
tors. eta vs tors. theta energy: -53.615
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -666.545671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.878926 (E_RNA)
where:
Base-Base interactions energy: -473.096
where: short stacking energy: -206.171
Base-Backbone interact. energy: -0.466
local terms energy: -193.317300
where:
bonds (distance) C4'-P energy: -35.520
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -37.670
flat angles P-C4'-P energy: -33.332
tors. eta vs tors. theta energy: -59.643
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: 3
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -629.967603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.967603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.451387 (E_RNA)
where:
Base-Base interactions energy: -434.465
where: short stacking energy: -171.565
Base-Backbone interact. energy: -1.396
local terms energy: -194.590591
where:
bonds (distance) C4'-P energy: -38.639
bonds (distance) P-C4' energy: -39.721
flat angles C4'-P-C4' energy: -37.289
flat angles P-C4'-P energy: -30.028
tors. eta vs tors. theta energy: -48.914
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: 6, replica: 10
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -638.908560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.908560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.083741 (E_RNA)
where:
Base-Base interactions energy: -458.951
where: short stacking energy: -189.146
Base-Backbone interact. energy: -0.732
local terms energy: -180.400802
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -41.292
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -54.229
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: 7, replica: 1
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -617.590517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.182253 (E_RNA)
where:
Base-Base interactions energy: -429.632
where: short stacking energy: -159.567
Base-Backbone interact. energy: -0.101
local terms energy: -188.449361
where:
bonds (distance) C4'-P energy: -34.859
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -47.201
flat angles P-C4'-P energy: -27.426
tors. eta vs tors. theta energy: -48.219
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: 8, replica: 9
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -585.496725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.496725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.514506 (E_RNA)
where:
Base-Base interactions energy: -406.972
where: short stacking energy: -160.638
Base-Backbone interact. energy: 0.783
local terms energy: -180.325042
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -37.845
flat angles C4'-P-C4' energy: -45.027
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -588.639549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.796272 (E_RNA)
where:
Base-Base interactions energy: -401.030
where: short stacking energy: -163.422
Base-Backbone interact. energy: -1.018
local terms energy: -187.748945
where:
bonds (distance) C4'-P energy: -35.725
bonds (distance) P-C4' energy: -37.287
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -55.475
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -587.588743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.588743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.061784 (E_RNA)
where:
Base-Base interactions energy: -424.531
where: short stacking energy: -166.847
Base-Backbone interact. energy: 1.707
local terms energy: -165.237412
where:
bonds (distance) C4'-P energy: -33.036
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -50.619
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: 1, replica: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -695.566544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.147301 (E_RNA)
where:
Base-Base interactions energy: -474.417
where: short stacking energy: -202.146
Base-Backbone interact. energy: -0.266
local terms energy: -221.464029
where:
bonds (distance) C4'-P energy: -38.371
bonds (distance) P-C4' energy: -41.846
flat angles C4'-P-C4' energy: -45.866
flat angles P-C4'-P energy: -33.477
tors. eta vs tors. theta energy: -61.904
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -681.856753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.856753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.730692 (E_RNA)
where:
Base-Base interactions energy: -462.382
where: short stacking energy: -192.218
Base-Backbone interact. energy: -0.346
local terms energy: -221.002731
where:
bonds (distance) C4'-P energy: -41.396
bonds (distance) P-C4' energy: -44.039
flat angles C4'-P-C4' energy: -46.723
flat angles P-C4'-P energy: -31.849
tors. eta vs tors. theta energy: -56.996
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -698.821034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.280915 (E_RNA)
where:
Base-Base interactions energy: -492.640
where: short stacking energy: -193.084
Base-Backbone interact. energy: -0.950
local terms energy: -205.690820
where:
bonds (distance) C4'-P energy: -41.268
bonds (distance) P-C4' energy: -36.943
flat angles C4'-P-C4' energy: -43.794
flat angles P-C4'-P energy: -28.050
tors. eta vs tors. theta energy: -55.636
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -666.539113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.539113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.077847 (E_RNA)
where:
Base-Base interactions energy: -455.351
where: short stacking energy: -190.500
Base-Backbone interact. energy: -0.256
local terms energy: -211.470266
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -42.101
flat angles C4'-P-C4' energy: -46.370
flat angles P-C4'-P energy: -29.932
tors. eta vs tors. theta energy: -57.532
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: 5, replica: 3
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -629.754427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.754427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.937296 (E_RNA)
where:
Base-Base interactions energy: -439.295
where: short stacking energy: -177.800
Base-Backbone interact. energy: 1.314
local terms energy: -191.955729
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -38.502
flat angles C4'-P-C4' energy: -35.713
flat angles P-C4'-P energy: -32.424
tors. eta vs tors. theta energy: -52.005
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: 6, replica: 10
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -648.528738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.528738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.947607 (E_RNA)
where:
Base-Base interactions energy: -450.517
where: short stacking energy: -182.978
Base-Backbone interact. energy: -1.233
local terms energy: -197.197762
where:
bonds (distance) C4'-P energy: -34.262
bonds (distance) P-C4' energy: -39.370
flat angles C4'-P-C4' energy: -38.748
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -57.015
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: 7, replica: 9
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -601.909176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.909176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.121807 (E_RNA)
where:
Base-Base interactions energy: -426.158
where: short stacking energy: -170.190
Base-Backbone interact. energy: -0.906
local terms energy: -176.058144
where:
bonds (distance) C4'-P energy: -30.928
bonds (distance) P-C4' energy: -36.572
flat angles C4'-P-C4' energy: -37.803
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -51.922
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: 8, replica: 1
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -578.643549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.643549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.581534 (E_RNA)
where:
Base-Base interactions energy: -408.465
where: short stacking energy: -160.043
Base-Backbone interact. energy: 1.345
local terms energy: -172.460913
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -40.884
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -594.723838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.723838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.941645 (E_RNA)
where:
Base-Base interactions energy: -411.826
where: short stacking energy: -169.898
Base-Backbone interact. energy: -0.483
local terms energy: -183.633532
where:
bonds (distance) C4'-P energy: -36.473
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -43.580
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -578.658074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.658074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.933634 (E_RNA)
where:
Base-Base interactions energy: -402.196
where: short stacking energy: -155.759
Base-Backbone interact. energy: -0.583
local terms energy: -176.153671
where:
bonds (distance) C4'-P energy: -34.636
bonds (distance) P-C4' energy: -34.356
flat angles C4'-P-C4' energy: -38.537
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -46.500
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: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -708.277732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.277732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.594694 (E_RNA)
where:
Base-Base interactions energy: -482.295
where: short stacking energy: -201.977
Base-Backbone interact. energy: -0.249
local terms energy: -226.050599
where:
bonds (distance) C4'-P energy: -42.161
bonds (distance) P-C4' energy: -44.028
flat angles C4'-P-C4' energy: -48.855
flat angles P-C4'-P energy: -32.321
tors. eta vs tors. theta energy: -58.686
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: 8
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -675.369443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.369443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.755437 (E_RNA)
where:
Base-Base interactions energy: -464.120
where: short stacking energy: -192.471
Base-Backbone interact. energy: 1.242
local terms energy: -212.877273
where:
bonds (distance) C4'-P energy: -35.821
bonds (distance) P-C4' energy: -41.272
flat angles C4'-P-C4' energy: -45.492
flat angles P-C4'-P energy: -34.890
tors. eta vs tors. theta energy: -55.403
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: 3, replica: 6
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -673.270848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.270848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.902907 (E_RNA)
where:
Base-Base interactions energy: -458.182
where: short stacking energy: -187.015
Base-Backbone interact. energy: 0.641
local terms energy: -216.361362
where:
bonds (distance) C4'-P energy: -41.752
bonds (distance) P-C4' energy: -40.559
flat angles C4'-P-C4' energy: -48.243
flat angles P-C4'-P energy: -30.088
tors. eta vs tors. theta energy: -55.719
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -680.308229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.308229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.525557 (E_RNA)
where:
Base-Base interactions energy: -470.944
where: short stacking energy: -193.512
Base-Backbone interact. energy: 0.130
local terms energy: -210.712355
where:
bonds (distance) C4'-P energy: -38.597
bonds (distance) P-C4' energy: -38.464
flat angles C4'-P-C4' energy: -41.952
flat angles P-C4'-P energy: -29.229
tors. eta vs tors. theta energy: -62.471
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -647.990550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.990550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.393253 (E_RNA)
where:
Base-Base interactions energy: -439.695
where: short stacking energy: -180.048
Base-Backbone interact. energy: -0.990
local terms energy: -207.708295
where:
bonds (distance) C4'-P energy: -40.472
bonds (distance) P-C4' energy: -36.428
flat angles C4'-P-C4' energy: -43.654
flat angles P-C4'-P energy: -35.568
tors. eta vs tors. theta energy: -51.586
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: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -621.647052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.647052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.230082 (E_RNA)
where:
Base-Base interactions energy: -423.843
where: short stacking energy: -170.082
Base-Backbone interact. energy: -0.830
local terms energy: -197.557138
where:
bonds (distance) C4'-P energy: -39.578
bonds (distance) P-C4' energy: -33.947
flat angles C4'-P-C4' energy: -41.703
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -55.769
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -593.642784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.202198 (E_RNA)
where:
Base-Base interactions energy: -427.286
where: short stacking energy: -171.088
Base-Backbone interact. energy: -2.032
local terms energy: -164.883740
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -31.599
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -29.007
tors. eta vs tors. theta energy: -46.342
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: 4
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -614.624103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.739353 (E_RNA)
where:
Base-Base interactions energy: -437.536
where: short stacking energy: -180.731
Base-Backbone interact. energy: -0.432
local terms energy: -177.770610
where:
bonds (distance) C4'-P energy: -39.753
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -40.725
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -51.060
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: 9, replica: 1
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -539.640957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.190249 (E_RNA)
where:
Base-Base interactions energy: -370.105
where: short stacking energy: -144.546
Base-Backbone interact. energy: -1.285
local terms energy: -168.800076
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -40.177
flat angles P-C4'-P energy: -27.980
tors. eta vs tors. theta energy: -40.096
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: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -581.032787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.341134 (E_RNA)
where:
Base-Base interactions energy: -408.547
where: short stacking energy: -153.974
Base-Backbone interact. energy: -0.915
local terms energy: -172.879397
where:
bonds (distance) C4'-P energy: -41.203
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -54.670
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: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -697.929590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.929590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.271168 (E_RNA)
where:
Base-Base interactions energy: -497.466
where: short stacking energy: -202.583
Base-Backbone interact. energy: -0.735
local terms energy: -200.070388
where:
bonds (distance) C4'-P energy: -41.492
bonds (distance) P-C4' energy: -33.459
flat angles C4'-P-C4' energy: -42.321
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -55.893
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: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -683.661559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.661559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.971285 (E_RNA)
where:
Base-Base interactions energy: -474.147
where: short stacking energy: -198.019
Base-Backbone interact. energy: -0.070
local terms energy: -209.754731
where:
bonds (distance) C4'-P energy: -39.084
bonds (distance) P-C4' energy: -36.861
flat angles C4'-P-C4' energy: -43.240
flat angles P-C4'-P energy: -30.764
tors. eta vs tors. theta energy: -59.806
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: 2
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -692.564039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.564039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.369117 (E_RNA)
where:
Base-Base interactions energy: -484.046
where: short stacking energy: -194.195
Base-Backbone interact. energy: -2.399
local terms energy: -206.923151
where:
bonds (distance) C4'-P energy: -41.106
bonds (distance) P-C4' energy: -35.936
flat angles C4'-P-C4' energy: -45.315
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -59.325
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: 4, replica: 6
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -656.503458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.503458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.183306 (E_RNA)
where:
Base-Base interactions energy: -452.963
where: short stacking energy: -187.856
Base-Backbone interact. energy: -0.322
local terms energy: -203.898463
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -32.544
flat angles C4'-P-C4' energy: -48.758
flat angles P-C4'-P energy: -30.455
tors. eta vs tors. theta energy: -57.010
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: 262
Temperature: 1.100000
Total energy: -650.351274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.351274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.113852 (E_RNA)
where:
Base-Base interactions energy: -461.935
where: short stacking energy: -194.393
Base-Backbone interact. energy: -0.902
local terms energy: -188.276698
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -33.395
flat angles C4'-P-C4' energy: -42.167
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -60.169
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -633.403035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.403035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.222580 (E_RNA)
where:
Base-Base interactions energy: -449.959
where: short stacking energy: -190.332
Base-Backbone interact. energy: -0.097
local terms energy: -184.166988
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -44.472
flat angles P-C4'-P energy: -30.968
tors. eta vs tors. theta energy: -55.985
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: 4
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -621.963984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.963984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.595614 (E_RNA)
where:
Base-Base interactions energy: -429.402
where: short stacking energy: -173.627
Base-Backbone interact. energy: -2.561
local terms energy: -190.632189
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -45.051
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -58.009
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: 9
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -574.153219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.153219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.298098 (E_RNA)
where:
Base-Base interactions energy: -400.729
where: short stacking energy: -171.044
Base-Backbone interact. energy: -0.446
local terms energy: -173.123233
where:
bonds (distance) C4'-P energy: -33.692
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -37.389
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -45.705
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: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -587.260910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.260910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.018953 (E_RNA)
where:
Base-Base interactions energy: -411.439
where: short stacking energy: -166.361
Base-Backbone interact. energy: 0.028
local terms energy: -176.608130
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -22.333
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -31.233
tors. eta vs tors. theta energy: -57.878
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: 10, replica: 1
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -569.960464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.960464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.894456 (E_RNA)
where:
Base-Base interactions energy: -405.183
where: short stacking energy: -161.663
Base-Backbone interact. energy: 1.059
local terms energy: -166.770366
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -38.103
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -45.366
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: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -708.986790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.986790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.335229 (E_RNA)
where:
Base-Base interactions energy: -499.442
where: short stacking energy: -204.587
Base-Backbone interact. energy: -1.569
local terms energy: -208.324495
where:
bonds (distance) C4'-P energy: -34.632
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -44.464
flat angles P-C4'-P energy: -34.168
tors. eta vs tors. theta energy: -60.661
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: 7
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -688.462740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.462740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.017633 (E_RNA)
where:
Base-Base interactions energy: -478.207
where: short stacking energy: -189.070
Base-Backbone interact. energy: -0.275
local terms energy: -210.535478
where:
bonds (distance) C4'-P energy: -39.650
bonds (distance) P-C4' energy: -46.969
flat angles C4'-P-C4' energy: -38.360
flat angles P-C4'-P energy: -29.920
tors. eta vs tors. theta energy: -55.637
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: 2
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -677.345726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.895168 (E_RNA)
where:
Base-Base interactions energy: -467.680
where: short stacking energy: -203.298
Base-Backbone interact. energy: 0.183
local terms energy: -210.398252
where:
bonds (distance) C4'-P energy: -39.013
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -41.356
flat angles P-C4'-P energy: -30.441
tors. eta vs tors. theta energy: -61.273
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: 4, replica: 6
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -654.389649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.389649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.658682 (E_RNA)
where:
Base-Base interactions energy: -455.583
where: short stacking energy: -175.380
Base-Backbone interact. energy: -0.468
local terms energy: -198.607358
where:
bonds (distance) C4'-P energy: -32.701
bonds (distance) P-C4' energy: -38.578
flat angles C4'-P-C4' energy: -44.971
flat angles P-C4'-P energy: -29.596
tors. eta vs tors. theta energy: -52.761
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: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -642.323049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.569768 (E_RNA)
where:
Base-Base interactions energy: -451.940
where: short stacking energy: -185.230
Base-Backbone interact. energy: -0.174
local terms energy: -190.455449
where:
bonds (distance) C4'-P energy: -35.699
bonds (distance) P-C4' energy: -34.115
flat angles C4'-P-C4' energy: -37.040
flat angles P-C4'-P energy: -26.978
tors. eta vs tors. theta energy: -56.624
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: 6, replica: 10
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -646.960679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.520696 (E_RNA)
where:
Base-Base interactions energy: -458.047
where: short stacking energy: -196.491
Base-Backbone interact. energy: -0.371
local terms energy: -189.102536
where:
bonds (distance) C4'-P energy: -39.110
bonds (distance) P-C4' energy: -24.825
flat angles C4'-P-C4' energy: -42.464
flat angles P-C4'-P energy: -27.965
tors. eta vs tors. theta energy: -54.738
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -629.059340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.562129 (E_RNA)
where:
Base-Base interactions energy: -429.891
where: short stacking energy: -174.654
Base-Backbone interact. energy: -1.414
local terms energy: -198.257775
where:
bonds (distance) C4'-P energy: -40.745
bonds (distance) P-C4' energy: -38.772
flat angles C4'-P-C4' energy: -41.263
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -54.285
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -555.134907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.134907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.546824 (E_RNA)
where:
Base-Base interactions energy: -381.457
where: short stacking energy: -145.188
Base-Backbone interact. energy: 0.544
local terms energy: -175.633618
where:
bonds (distance) C4'-P energy: -34.311
bonds (distance) P-C4' energy: -35.582
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -28.511
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -588.932188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.932188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.685647 (E_RNA)
where:
Base-Base interactions energy: -413.452
where: short stacking energy: -172.452
Base-Backbone interact. energy: 0.192
local terms energy: -176.425722
where:
bonds (distance) C4'-P energy: -35.784
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -40.562
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -45.221
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: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -557.618321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.618321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.790559 (E_RNA)
where:
Base-Base interactions energy: -401.620
where: short stacking energy: -155.208
Base-Backbone interact. energy: -0.362
local terms energy: -156.808518
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -29.453
tors. eta vs tors. theta energy: -46.891
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: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -696.475405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.475405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.828473 (E_RNA)
where:
Base-Base interactions energy: -477.235
where: short stacking energy: -207.388
Base-Backbone interact. energy: -0.722
local terms energy: -218.871437
where:
bonds (distance) C4'-P energy: -44.807
bonds (distance) P-C4' energy: -41.104
flat angles C4'-P-C4' energy: -41.825
flat angles P-C4'-P energy: -30.868
tors. eta vs tors. theta energy: -60.268
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -701.700259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.700259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.357364 (E_RNA)
where:
Base-Base interactions energy: -481.250
where: short stacking energy: -196.366
Base-Backbone interact. energy: 0.270
local terms energy: -221.378266
where:
bonds (distance) C4'-P energy: -40.997
bonds (distance) P-C4' energy: -35.985
flat angles C4'-P-C4' energy: -48.302
flat angles P-C4'-P energy: -33.246
tors. eta vs tors. theta energy: -62.848
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -680.780128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.780128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.966469 (E_RNA)
where:
Base-Base interactions energy: -464.145
where: short stacking energy: -185.446
Base-Backbone interact. energy: -0.508
local terms energy: -216.312611
where:
bonds (distance) C4'-P energy: -38.548
bonds (distance) P-C4' energy: -42.236
flat angles C4'-P-C4' energy: -44.091
flat angles P-C4'-P energy: -33.199
tors. eta vs tors. theta energy: -58.238
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: 6
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -662.165834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.165834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.101774 (E_RNA)
where:
Base-Base interactions energy: -453.023
where: short stacking energy: -184.090
Base-Backbone interact. energy: -1.365
local terms energy: -208.713575
where:
bonds (distance) C4'-P energy: -41.312
bonds (distance) P-C4' energy: -37.942
flat angles C4'-P-C4' energy: -37.562
flat angles P-C4'-P energy: -34.827
tors. eta vs tors. theta energy: -57.071
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: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -657.746933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.746933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.031815 (E_RNA)
where:
Base-Base interactions energy: -459.890
where: short stacking energy: -197.226
Base-Backbone interact. energy: -0.693
local terms energy: -197.448674
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -37.505
flat angles C4'-P-C4' energy: -42.808
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -65.031
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: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -629.376896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.376896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.837373 (E_RNA)
where:
Base-Base interactions energy: -446.964
where: short stacking energy: -182.388
Base-Backbone interact. energy: -0.443
local terms energy: -182.430764
where:
bonds (distance) C4'-P energy: -31.600
bonds (distance) P-C4' energy: -39.035
flat angles C4'-P-C4' energy: -39.417
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -52.329
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: 7, replica: 9
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -603.927022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.927022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.539015 (E_RNA)
where:
Base-Base interactions energy: -413.231
where: short stacking energy: -176.384
Base-Backbone interact. energy: -0.783
local terms energy: -190.524700
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -38.072
flat angles C4'-P-C4' energy: -42.613
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -53.122
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: 4
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -597.843832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.843832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.550467 (E_RNA)
where:
Base-Base interactions energy: -427.864
where: short stacking energy: -151.978
Base-Backbone interact. energy: -0.156
local terms energy: -170.530347
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -51.678
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -594.496377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.496377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.163221 (E_RNA)
where:
Base-Base interactions energy: -407.078
where: short stacking energy: -169.150
Base-Backbone interact. energy: 0.329
local terms energy: -189.414685
where:
bonds (distance) C4'-P energy: -35.946
bonds (distance) P-C4' energy: -40.460
flat angles C4'-P-C4' energy: -39.187
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -49.892
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -559.898488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.898488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.480255 (E_RNA)
where:
Base-Base interactions energy: -394.136
where: short stacking energy: -150.706
Base-Backbone interact. energy: -1.916
local terms energy: -164.427637
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -712.698452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.698452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.871854 (E_RNA)
where:
Base-Base interactions energy: -495.687
where: short stacking energy: -214.860
Base-Backbone interact. energy: 0.272
local terms energy: -217.456951
where:
bonds (distance) C4'-P energy: -40.666
bonds (distance) P-C4' energy: -38.525
flat angles C4'-P-C4' energy: -47.602
flat angles P-C4'-P energy: -33.335
tors. eta vs tors. theta energy: -57.329
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: 2, replica: 8
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -702.199809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.199809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.611809 (E_RNA)
where:
Base-Base interactions energy: -479.094
where: short stacking energy: -202.771
Base-Backbone interact. energy: -1.381
local terms energy: -222.136280
where:
bonds (distance) C4'-P energy: -38.990
bonds (distance) P-C4' energy: -39.579
flat angles C4'-P-C4' energy: -49.767
flat angles P-C4'-P energy: -36.808
tors. eta vs tors. theta energy: -56.992
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: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -688.354977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.354977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.774370 (E_RNA)
where:
Base-Base interactions energy: -479.860
where: short stacking energy: -184.921
Base-Backbone interact. energy: 0.528
local terms energy: -209.442945
where:
bonds (distance) C4'-P energy: -38.017
bonds (distance) P-C4' energy: -41.002
flat angles C4'-P-C4' energy: -43.992
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -62.647
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: 10
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -667.451854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.451854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.652489 (E_RNA)
where:
Base-Base interactions energy: -466.725
where: short stacking energy: -186.687
Base-Backbone interact. energy: 0.712
local terms energy: -201.640265
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -44.629
flat angles C4'-P-C4' energy: -42.852
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -59.811
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: 6
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -637.233216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.233216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.551015 (E_RNA)
where:
Base-Base interactions energy: -450.652
where: short stacking energy: -189.276
Base-Backbone interact. energy: 2.344
local terms energy: -189.242731
where:
bonds (distance) C4'-P energy: -35.094
bonds (distance) P-C4' energy: -31.901
flat angles C4'-P-C4' energy: -38.816
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -60.289
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: 265
Temperature: 1.150000
Total energy: -630.030792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.788737 (E_RNA)
where:
Base-Base interactions energy: -437.247
where: short stacking energy: -180.837
Base-Backbone interact. energy: 0.070
local terms energy: -193.611182
where:
bonds (distance) C4'-P energy: -37.827
bonds (distance) P-C4' energy: -37.795
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -26.122
tors. eta vs tors. theta energy: -58.225
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: 7, replica: 3
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -621.289210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.289210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.449373 (E_RNA)
where:
Base-Base interactions energy: -437.916
where: short stacking energy: -172.283
Base-Backbone interact. energy: -0.443
local terms energy: -183.090423
where:
bonds (distance) C4'-P energy: -39.183
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -33.760
flat angles P-C4'-P energy: -28.802
tors. eta vs tors. theta energy: -51.144
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: 8, replica: 5
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -591.572435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.572435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.801499 (E_RNA)
where:
Base-Base interactions energy: -424.096
where: short stacking energy: -172.993
Base-Backbone interact. energy: 1.799
local terms energy: -170.504511
where:
bonds (distance) C4'-P energy: -35.238
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -40.160
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -51.244
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -599.404419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.404419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.758208 (E_RNA)
where:
Base-Base interactions energy: -412.677
where: short stacking energy: -169.444
Base-Backbone interact. energy: -0.240
local terms energy: -187.841350
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -39.779
flat angles P-C4'-P energy: -30.861
tors. eta vs tors. theta energy: -55.431
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: 10, replica: 1
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -545.363226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.363226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.886939 (E_RNA)
where:
Base-Base interactions energy: -381.362
where: short stacking energy: -158.052
Base-Backbone interact. energy: -0.869
local terms energy: -164.655395
where:
bonds (distance) C4'-P energy: -32.445
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -710.970934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.970934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.188367 (E_RNA)
where:
Base-Base interactions energy: -482.143
where: short stacking energy: -203.795
Base-Backbone interact. energy: -1.157
local terms energy: -227.887846
where:
bonds (distance) C4'-P energy: -41.868
bonds (distance) P-C4' energy: -48.029
flat angles C4'-P-C4' energy: -49.839
flat angles P-C4'-P energy: -35.950
tors. eta vs tors. theta energy: -52.202
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: 8
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -694.887776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.887776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.289608 (E_RNA)
where:
Base-Base interactions energy: -484.649
where: short stacking energy: -197.419
Base-Backbone interact. energy: -0.306
local terms energy: -210.334280
where:
bonds (distance) C4'-P energy: -40.117
bonds (distance) P-C4' energy: -43.903
flat angles C4'-P-C4' energy: -43.211
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -58.002
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: 2
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -674.742061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.014791 (E_RNA)
where:
Base-Base interactions energy: -472.313
where: short stacking energy: -196.143
Base-Backbone interact. energy: -1.068
local terms energy: -201.633418
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -41.466
flat angles C4'-P-C4' energy: -40.114
flat angles P-C4'-P energy: -27.255
tors. eta vs tors. theta energy: -63.090
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: 10
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -662.413921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.413921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.563540 (E_RNA)
where:
Base-Base interactions energy: -467.786
where: short stacking energy: -186.364
Base-Backbone interact. energy: -0.656
local terms energy: -194.121567
where:
bonds (distance) C4'-P energy: -39.822
bonds (distance) P-C4' energy: -34.284
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -28.424
tors. eta vs tors. theta energy: -56.062
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: 5, replica: 9
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -644.523321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.523321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.181178 (E_RNA)
where:
Base-Base interactions energy: -456.583
where: short stacking energy: -182.261
Base-Backbone interact. energy: -0.180
local terms energy: -188.418244
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -37.374
flat angles C4'-P-C4' energy: -38.689
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -53.416
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: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -621.326749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.326749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.674777 (E_RNA)
where:
Base-Base interactions energy: -442.025
where: short stacking energy: -172.711
Base-Backbone interact. energy: -0.131
local terms energy: -179.519141
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -37.754
flat angles C4'-P-C4' energy: -39.578
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -57.428
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -609.640323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.640323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.519157 (E_RNA)
where:
Base-Base interactions energy: -418.351
where: short stacking energy: -164.868
Base-Backbone interact. energy: -1.495
local terms energy: -190.672625
where:
bonds (distance) C4'-P energy: -37.794
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -41.246
flat angles P-C4'-P energy: -30.526
tors. eta vs tors. theta energy: -50.067
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -592.261031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.839591 (E_RNA)
where:
Base-Base interactions energy: -409.649
where: short stacking energy: -171.215
Base-Backbone interact. energy: -1.049
local terms energy: -183.141640
where:
bonds (distance) C4'-P energy: -30.620
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -45.449
flat angles P-C4'-P energy: -28.956
tors. eta vs tors. theta energy: -48.210
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -601.665077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.665077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.917995 (E_RNA)
where:
Base-Base interactions energy: -426.023
where: short stacking energy: -166.176
Base-Backbone interact. energy: -0.284
local terms energy: -176.610936
where:
bonds (distance) C4'-P energy: -23.942
bonds (distance) P-C4' energy: -41.252
flat angles C4'-P-C4' energy: -39.837
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -49.893
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: 10, replica: 4
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -563.301633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.301633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.762345 (E_RNA)
where:
Base-Base interactions energy: -403.980
where: short stacking energy: -158.332
Base-Backbone interact. energy: -0.244
local terms energy: -159.538895
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -35.153
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -47.592
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: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -689.160187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.160187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.678232 (E_RNA)
where:
Base-Base interactions energy: -470.460
where: short stacking energy: -192.976
Base-Backbone interact. energy: -2.154
local terms energy: -217.064283
where:
bonds (distance) C4'-P energy: -38.277
bonds (distance) P-C4' energy: -43.145
flat angles C4'-P-C4' energy: -46.705
flat angles P-C4'-P energy: -33.218
tors. eta vs tors. theta energy: -55.719
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: 8
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -693.418132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.547080 (E_RNA)
where:
Base-Base interactions energy: -491.973
where: short stacking energy: -206.313
Base-Backbone interact. energy: -0.222
local terms energy: -201.352255
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -40.102
flat angles C4'-P-C4' energy: -40.491
flat angles P-C4'-P energy: -28.926
tors. eta vs tors. theta energy: -61.364
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: 2
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -692.549534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.549534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.792720 (E_RNA)
where:
Base-Base interactions energy: -483.209
where: short stacking energy: -194.282
Base-Backbone interact. energy: -0.443
local terms energy: -209.139967
where:
bonds (distance) C4'-P energy: -38.626
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -47.702
flat angles P-C4'-P energy: -32.720
tors. eta vs tors. theta energy: -60.229
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -655.010356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.010356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.469071 (E_RNA)
where:
Base-Base interactions energy: -456.865
where: short stacking energy: -188.306
Base-Backbone interact. energy: -0.255
local terms energy: -198.348352
where:
bonds (distance) C4'-P energy: -32.543
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -47.022
flat angles P-C4'-P energy: -30.650
tors. eta vs tors. theta energy: -54.134
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -653.145288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.395961 (E_RNA)
where:
Base-Base interactions energy: -458.189
where: short stacking energy: -179.189
Base-Backbone interact. energy: -0.106
local terms energy: -195.101795
where:
bonds (distance) C4'-P energy: -32.163
bonds (distance) P-C4' energy: -37.667
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -27.625
tors. eta vs tors. theta energy: -62.194
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: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -632.328713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.328713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.162520 (E_RNA)
where:
Base-Base interactions energy: -442.673
where: short stacking energy: -188.524
Base-Backbone interact. energy: -1.454
local terms energy: -189.035143
where:
bonds (distance) C4'-P energy: -40.130
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -43.736
flat angles P-C4'-P energy: -28.984
tors. eta vs tors. theta energy: -52.482
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: 7, replica: 3
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -615.473345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.473345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.909841 (E_RNA)
where:
Base-Base interactions energy: -422.221
where: short stacking energy: -170.471
Base-Backbone interact. energy: -2.324
local terms energy: -191.364370
where:
bonds (distance) C4'-P energy: -31.413
bonds (distance) P-C4' energy: -34.617
flat angles C4'-P-C4' energy: -41.693
flat angles P-C4'-P energy: -28.224
tors. eta vs tors. theta energy: -55.418
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: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -619.862473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.862473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.498254 (E_RNA)
where:
Base-Base interactions energy: -427.628
where: short stacking energy: -176.268
Base-Backbone interact. energy: -0.552
local terms energy: -192.317846
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -44.198
flat angles C4'-P-C4' energy: -38.063
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -51.726
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: 5
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -583.976411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.810411 (E_RNA)
where:
Base-Base interactions energy: -412.722
where: short stacking energy: -168.852
Base-Backbone interact. energy: -0.985
local terms energy: -171.103495
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -38.968
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -52.423
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: 10, replica: 4
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -541.887560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.887560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.032958 (E_RNA)
where:
Base-Base interactions energy: -367.562
where: short stacking energy: -143.425
Base-Backbone interact. energy: -0.552
local terms energy: -174.918697
where:
bonds (distance) C4'-P energy: -41.047
bonds (distance) P-C4' energy: -39.240
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -26.626
tors. eta vs tors. theta energy: -35.340
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: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -692.220386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.220386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.524516 (E_RNA)
where:
Base-Base interactions energy: -483.246
where: short stacking energy: -196.770
Base-Backbone interact. energy: 2.356
local terms energy: -211.634515
where:
bonds (distance) C4'-P energy: -36.586
bonds (distance) P-C4' energy: -42.945
flat angles C4'-P-C4' energy: -42.889
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -64.067
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: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -671.630144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.630144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.114113 (E_RNA)
where:
Base-Base interactions energy: -461.251
where: short stacking energy: -188.757
Base-Backbone interact. energy: -0.212
local terms energy: -210.650612
where:
bonds (distance) C4'-P energy: -44.361
bonds (distance) P-C4' energy: -40.615
flat angles C4'-P-C4' energy: -48.867
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -51.952
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: 268
Temperature: 1.000000
Total energy: -666.611628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.611628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.953925 (E_RNA)
where:
Base-Base interactions energy: -465.202
where: short stacking energy: -182.573
Base-Backbone interact. energy: 0.418
local terms energy: -203.170439
where:
bonds (distance) C4'-P energy: -33.881
bonds (distance) P-C4' energy: -38.979
flat angles C4'-P-C4' energy: -45.662
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -58.232
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -676.192467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.192467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.766649 (E_RNA)
where:
Base-Base interactions energy: -489.668
where: short stacking energy: -199.395
Base-Backbone interact. energy: -0.698
local terms energy: -186.400596
where:
bonds (distance) C4'-P energy: -33.632
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -40.097
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -53.867
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: 6
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -638.108647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.432429 (E_RNA)
where:
Base-Base interactions energy: -445.594
where: short stacking energy: -174.109
Base-Backbone interact. energy: -0.520
local terms energy: -192.318846
where:
bonds (distance) C4'-P energy: -37.033
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -39.804
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -57.377
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: 6, replica: 10
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -656.513372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.837004 (E_RNA)
where:
Base-Base interactions energy: -451.569
where: short stacking energy: -181.453
Base-Backbone interact. energy: -0.860
local terms energy: -204.408336
where:
bonds (distance) C4'-P energy: -35.934
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -49.200
flat angles P-C4'-P energy: -29.587
tors. eta vs tors. theta energy: -55.520
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: 3
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -625.292456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.292456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.395619 (E_RNA)
where:
Base-Base interactions energy: -440.185
where: short stacking energy: -179.925
Base-Backbone interact. energy: -0.311
local terms energy: -185.899479
where:
bonds (distance) C4'-P energy: -30.869
bonds (distance) P-C4' energy: -39.874
flat angles C4'-P-C4' energy: -39.281
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -51.892
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -615.254793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.930863 (E_RNA)
where:
Base-Base interactions energy: -436.267
where: short stacking energy: -169.893
Base-Backbone interact. energy: -0.400
local terms energy: -179.263600
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -35.559
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -52.625
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: 9, replica: 4
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -562.891893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.891893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.984516 (E_RNA)
where:
Base-Base interactions energy: -396.027
where: short stacking energy: -159.573
Base-Backbone interact. energy: 1.574
local terms energy: -169.531666
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -42.034
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -39.751
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -575.603829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.504479 (E_RNA)
where:
Base-Base interactions energy: -406.769
where: short stacking energy: -164.202
Base-Backbone interact. energy: -0.153
local terms energy: -169.582757
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -35.227
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -27.191
tors. eta vs tors. theta energy: -47.399
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: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -711.581156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.581156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.888531 (E_RNA)
where:
Base-Base interactions energy: -494.826
where: short stacking energy: -209.182
Base-Backbone interact. energy: -0.271
local terms energy: -216.791556
where:
bonds (distance) C4'-P energy: -41.413
bonds (distance) P-C4' energy: -39.505
flat angles C4'-P-C4' energy: -43.494
flat angles P-C4'-P energy: -26.363
tors. eta vs tors. theta energy: -66.017
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: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -680.040817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.040817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.732263 (E_RNA)
where:
Base-Base interactions energy: -459.689
where: short stacking energy: -190.305
Base-Backbone interact. energy: -0.060
local terms energy: -220.983073
where:
bonds (distance) C4'-P energy: -44.408
bonds (distance) P-C4' energy: -43.108
flat angles C4'-P-C4' energy: -46.443
flat angles P-C4'-P energy: -27.287
tors. eta vs tors. theta energy: -59.736
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: 3, replica: 9
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -689.669126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.669126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.742957 (E_RNA)
where:
Base-Base interactions energy: -475.538
where: short stacking energy: -189.181
Base-Backbone interact. energy: -0.288
local terms energy: -213.917183
where:
bonds (distance) C4'-P energy: -37.976
bonds (distance) P-C4' energy: -42.386
flat angles C4'-P-C4' energy: -37.737
flat angles P-C4'-P energy: -34.263
tors. eta vs tors. theta energy: -61.556
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -662.886072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.886072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.543164 (E_RNA)
where:
Base-Base interactions energy: -470.920
where: short stacking energy: -179.072
Base-Backbone interact. energy: -0.813
local terms energy: -191.810610
where:
bonds (distance) C4'-P energy: -37.940
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -41.648
flat angles P-C4'-P energy: -29.372
tors. eta vs tors. theta energy: -53.152
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -646.901986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.901986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.305436 (E_RNA)
where:
Base-Base interactions energy: -442.067
where: short stacking energy: -182.154
Base-Backbone interact. energy: -0.667
local terms energy: -204.571783
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -38.477
flat angles C4'-P-C4' energy: -49.086
flat angles P-C4'-P energy: -29.832
tors. eta vs tors. theta energy: -56.259
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: 3
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -638.910928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.910928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.336809 (E_RNA)
where:
Base-Base interactions energy: -449.044
where: short stacking energy: -177.287
Base-Backbone interact. energy: -0.923
local terms energy: -189.370344
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -44.526
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -53.278
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: 10
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -641.018908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.018908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.407299 (E_RNA)
where:
Base-Base interactions energy: -454.038
where: short stacking energy: -179.245
Base-Backbone interact. energy: -0.830
local terms energy: -186.538824
where:
bonds (distance) C4'-P energy: -36.167
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -42.959
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -54.511
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: 8, replica: 4
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -584.035784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.035784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.522129 (E_RNA)
where:
Base-Base interactions energy: -403.121
where: short stacking energy: -156.995
Base-Backbone interact. energy: -0.164
local terms energy: -181.237420
where:
bonds (distance) C4'-P energy: -35.853
bonds (distance) P-C4' energy: -36.128
flat angles C4'-P-C4' energy: -35.756
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -50.960
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: 1
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -580.500441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.500441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.099702 (E_RNA)
where:
Base-Base interactions energy: -408.322
where: short stacking energy: -163.788
Base-Backbone interact. energy: 0.319
local terms energy: -173.096371
where:
bonds (distance) C4'-P energy: -31.719
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -35.370
flat angles P-C4'-P energy: -27.129
tors. eta vs tors. theta energy: -46.213
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: 10, replica: 5
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -568.543290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.543290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.266187 (E_RNA)
where:
Base-Base interactions energy: -411.654
where: short stacking energy: -158.677
Base-Backbone interact. energy: -0.264
local terms energy: -157.347761
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -693.926669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.926669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.458076 (E_RNA)
where:
Base-Base interactions energy: -478.264
where: short stacking energy: -192.421
Base-Backbone interact. energy: -0.199
local terms energy: -215.995487
where:
bonds (distance) C4'-P energy: -42.686
bonds (distance) P-C4' energy: -37.913
flat angles C4'-P-C4' energy: -47.106
flat angles P-C4'-P energy: -28.727
tors. eta vs tors. theta energy: -59.564
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -693.944647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.944647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.083874 (E_RNA)
where:
Base-Base interactions energy: -472.707
where: short stacking energy: -193.710
Base-Backbone interact. energy: 0.785
local terms energy: -222.162182
where:
bonds (distance) C4'-P energy: -41.278
bonds (distance) P-C4' energy: -39.410
flat angles C4'-P-C4' energy: -46.466
flat angles P-C4'-P energy: -35.565
tors. eta vs tors. theta energy: -59.444
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: 9
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -669.744107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.744107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.422791 (E_RNA)
where:
Base-Base interactions energy: -469.684
where: short stacking energy: -201.509
Base-Backbone interact. energy: -0.114
local terms energy: -200.624730
where:
bonds (distance) C4'-P energy: -30.650
bonds (distance) P-C4' energy: -37.401
flat angles C4'-P-C4' energy: -41.616
flat angles P-C4'-P energy: -30.714
tors. eta vs tors. theta energy: -60.244
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: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -655.065531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.065531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.426432 (E_RNA)
where:
Base-Base interactions energy: -453.237
where: short stacking energy: -176.382
Base-Backbone interact. energy: 0.345
local terms energy: -202.534416
where:
bonds (distance) C4'-P energy: -41.961
bonds (distance) P-C4' energy: -35.602
flat angles C4'-P-C4' energy: -39.968
flat angles P-C4'-P energy: -30.922
tors. eta vs tors. theta energy: -54.082
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: 5, replica: 6
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -639.439515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.439515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.642326 (E_RNA)
where:
Base-Base interactions energy: -444.976
where: short stacking energy: -188.550
Base-Backbone interact. energy: -0.633
local terms energy: -194.032391
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -40.159
flat angles C4'-P-C4' energy: -39.983
flat angles P-C4'-P energy: -30.231
tors. eta vs tors. theta energy: -55.351
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: 6, replica: 3
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -628.187866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.187866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.769508 (E_RNA)
where:
Base-Base interactions energy: -440.397
where: short stacking energy: -183.583
Base-Backbone interact. energy: -1.133
local terms energy: -187.240136
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -33.595
flat angles C4'-P-C4' energy: -44.612
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -57.978
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: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -599.988296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.988296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.620186 (E_RNA)
where:
Base-Base interactions energy: -412.440
where: short stacking energy: -169.105
Base-Backbone interact. energy: -0.370
local terms energy: -187.810628
where:
bonds (distance) C4'-P energy: -38.005
bonds (distance) P-C4' energy: -34.177
flat angles C4'-P-C4' energy: -38.309
flat angles P-C4'-P energy: -27.694
tors. eta vs tors. theta energy: -49.625
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: 10
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -600.581667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.581667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.402907 (E_RNA)
where:
Base-Base interactions energy: -417.141
where: short stacking energy: -172.150
Base-Backbone interact. energy: 0.322
local terms energy: -184.583904
where:
bonds (distance) C4'-P energy: -34.233
bonds (distance) P-C4' energy: -35.637
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -55.479
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -577.887776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.887776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.745198 (E_RNA)
where:
Base-Base interactions energy: -406.875
where: short stacking energy: -162.115
Base-Backbone interact. energy: -0.570
local terms energy: -171.299503
where:
bonds (distance) C4'-P energy: -33.913
bonds (distance) P-C4' energy: -34.465
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -48.990
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: 5
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -556.211159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.211159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.168528 (E_RNA)
where:
Base-Base interactions energy: -395.591
where: short stacking energy: -154.988
Base-Backbone interact. energy: -0.509
local terms energy: -162.068072
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -39.233
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -694.109202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.109202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.929424 (E_RNA)
where:
Base-Base interactions energy: -498.786
where: short stacking energy: -199.494
Base-Backbone interact. energy: -0.158
local terms energy: -195.985505
where:
bonds (distance) C4'-P energy: -34.812
bonds (distance) P-C4' energy: -34.031
flat angles C4'-P-C4' energy: -39.159
flat angles P-C4'-P energy: -28.601
tors. eta vs tors. theta energy: -59.383
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: 2, replica: 7
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -677.780265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.780265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.020100 (E_RNA)
where:
Base-Base interactions energy: -470.133
where: short stacking energy: -198.550
Base-Backbone interact. energy: -1.086
local terms energy: -206.801119
where:
bonds (distance) C4'-P energy: -45.060
bonds (distance) P-C4' energy: -36.622
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -34.120
tors. eta vs tors. theta energy: -57.250
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -675.164560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.164560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.268728 (E_RNA)
where:
Base-Base interactions energy: -469.363
where: short stacking energy: -193.340
Base-Backbone interact. energy: -0.237
local terms energy: -205.668883
where:
bonds (distance) C4'-P energy: -31.260
bonds (distance) P-C4' energy: -39.452
flat angles C4'-P-C4' energy: -39.867
flat angles P-C4'-P energy: -33.140
tors. eta vs tors. theta energy: -61.950
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: 4, replica: 6
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -665.630368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.630368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.321138 (E_RNA)
where:
Base-Base interactions energy: -465.406
where: short stacking energy: -195.784
Base-Backbone interact. energy: -0.696
local terms energy: -200.219208
where:
bonds (distance) C4'-P energy: -38.946
bonds (distance) P-C4' energy: -32.522
flat angles C4'-P-C4' energy: -41.948
flat angles P-C4'-P energy: -29.543
tors. eta vs tors. theta energy: -57.261
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -654.093998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.093998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.463785 (E_RNA)
where:
Base-Base interactions energy: -465.794
where: short stacking energy: -182.733
Base-Backbone interact. energy: -0.757
local terms energy: -187.913273
where:
bonds (distance) C4'-P energy: -42.336
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -41.033
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -53.805
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -644.518423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.163632 (E_RNA)
where:
Base-Base interactions energy: -452.183
where: short stacking energy: -189.476
Base-Backbone interact. energy: -1.067
local terms energy: -191.913950
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -42.272
flat angles C4'-P-C4' energy: -37.704
flat angles P-C4'-P energy: -28.890
tors. eta vs tors. theta energy: -55.766
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: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -606.043414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.043414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.907179 (E_RNA)
where:
Base-Base interactions energy: -420.017
where: short stacking energy: -170.971
Base-Backbone interact. energy: 0.515
local terms energy: -187.404979
where:
bonds (distance) C4'-P energy: -36.468
bonds (distance) P-C4' energy: -32.002
flat angles C4'-P-C4' energy: -41.250
flat angles P-C4'-P energy: -27.653
tors. eta vs tors. theta energy: -50.033
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: 8, replica: 10
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -586.407926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.407926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.329487 (E_RNA)
where:
Base-Base interactions energy: -413.175
where: short stacking energy: -164.848
Base-Backbone interact. energy: -0.577
local terms energy: -173.577507
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -40.994
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -47.764
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -596.196899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.196899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.620531 (E_RNA)
where:
Base-Base interactions energy: -408.314
where: short stacking energy: -159.366
Base-Backbone interact. energy: -0.978
local terms energy: -188.328320
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -39.489
flat angles P-C4'-P energy: -29.434
tors. eta vs tors. theta energy: -52.610
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -544.345508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.075385 (E_RNA)
where:
Base-Base interactions energy: -404.714
where: short stacking energy: -149.588
Base-Backbone interact. energy: 0.180
local terms energy: -140.541501
where:
bonds (distance) C4'-P energy: -24.370
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -39.469
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: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -705.890708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.890708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.252465 (E_RNA)
where:
Base-Base interactions energy: -482.822
where: short stacking energy: -191.061
Base-Backbone interact. energy: -0.382
local terms energy: -223.048725
where:
bonds (distance) C4'-P energy: -42.501
bonds (distance) P-C4' energy: -41.412
flat angles C4'-P-C4' energy: -44.310
flat angles P-C4'-P energy: -33.141
tors. eta vs tors. theta energy: -61.685
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: 7
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -697.169905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.169905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.351562 (E_RNA)
where:
Base-Base interactions energy: -485.155
where: short stacking energy: -191.936
Base-Backbone interact. energy: -0.658
local terms energy: -211.537718
where:
bonds (distance) C4'-P energy: -39.276
bonds (distance) P-C4' energy: -46.883
flat angles C4'-P-C4' energy: -40.154
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -60.685
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: 6
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -679.184169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.184169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.476171 (E_RNA)
where:
Base-Base interactions energy: -466.614
where: short stacking energy: -200.963
Base-Backbone interact. energy: -0.597
local terms energy: -212.265488
where:
bonds (distance) C4'-P energy: -41.494
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -44.808
flat angles P-C4'-P energy: -27.357
tors. eta vs tors. theta energy: -62.665
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: 9
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -664.304031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.144955 (E_RNA)
where:
Base-Base interactions energy: -449.887
where: short stacking energy: -173.727
Base-Backbone interact. energy: -0.289
local terms energy: -214.968759
where:
bonds (distance) C4'-P energy: -40.389
bonds (distance) P-C4' energy: -40.601
flat angles C4'-P-C4' energy: -42.895
flat angles P-C4'-P energy: -30.634
tors. eta vs tors. theta energy: -60.450
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: 2
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -638.507826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.507826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.082955 (E_RNA)
where:
Base-Base interactions energy: -451.704
where: short stacking energy: -188.481
Base-Backbone interact. energy: -0.306
local terms energy: -187.073344
where:
bonds (distance) C4'-P energy: -34.042
bonds (distance) P-C4' energy: -35.001
flat angles C4'-P-C4' energy: -41.392
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -53.959
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -626.772407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.772407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.182511 (E_RNA)
where:
Base-Base interactions energy: -430.317
where: short stacking energy: -171.797
Base-Backbone interact. energy: -0.404
local terms energy: -196.461647
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -36.985
flat angles C4'-P-C4' energy: -44.685
flat angles P-C4'-P energy: -28.899
tors. eta vs tors. theta energy: -56.393
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: 10
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -597.087056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.105903 (E_RNA)
where:
Base-Base interactions energy: -417.936
where: short stacking energy: -161.360
Base-Backbone interact. energy: -0.135
local terms energy: -180.034756
where:
bonds (distance) C4'-P energy: -42.171
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -39.915
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -614.799378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.799378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.415664 (E_RNA)
where:
Base-Base interactions energy: -429.256
where: short stacking energy: -171.277
Base-Backbone interact. energy: 1.032
local terms energy: -187.190840
where:
bonds (distance) C4'-P energy: -39.077
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -43.565
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -52.880
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: 5
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -583.433086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.433086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.219818 (E_RNA)
where:
Base-Base interactions energy: -413.754
where: short stacking energy: -167.225
Base-Backbone interact. energy: 1.715
local terms energy: -173.180672
where:
bonds (distance) C4'-P energy: -32.341
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -27.255
tors. eta vs tors. theta energy: -48.274
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: 10, replica: 1
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -564.983431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.983431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.875767 (E_RNA)
where:
Base-Base interactions energy: -384.898
where: short stacking energy: -142.158
Base-Backbone interact. energy: -1.566
local terms energy: -179.412220
where:
bonds (distance) C4'-P energy: -35.450
bonds (distance) P-C4' energy: -38.377
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -51.274
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -713.660347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.660347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.064095 (E_RNA)
where:
Base-Base interactions energy: -488.138
where: short stacking energy: -204.790
Base-Backbone interact. energy: 0.304
local terms energy: -226.229351
where:
bonds (distance) C4'-P energy: -38.278
bonds (distance) P-C4' energy: -39.817
flat angles C4'-P-C4' energy: -49.659
flat angles P-C4'-P energy: -31.938
tors. eta vs tors. theta energy: -66.537
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: 2, replica: 7
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -685.885074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.200312 (E_RNA)
where:
Base-Base interactions energy: -472.580
where: short stacking energy: -191.587
Base-Backbone interact. energy: -0.255
local terms energy: -213.365313
where:
bonds (distance) C4'-P energy: -38.964
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -50.736
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -60.215
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: 6
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -669.878374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.878374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.258869 (E_RNA)
where:
Base-Base interactions energy: -458.200
where: short stacking energy: -191.985
Base-Backbone interact. energy: -1.391
local terms energy: -210.667872
where:
bonds (distance) C4'-P energy: -33.925
bonds (distance) P-C4' energy: -45.504
flat angles C4'-P-C4' energy: -46.373
flat angles P-C4'-P energy: -29.226
tors. eta vs tors. theta energy: -55.639
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: 9
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -663.207691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.360174 (E_RNA)
where:
Base-Base interactions energy: -448.152
where: short stacking energy: -192.926
Base-Backbone interact. energy: 1.084
local terms energy: -217.292011
where:
bonds (distance) C4'-P energy: -43.127
bonds (distance) P-C4' energy: -41.433
flat angles C4'-P-C4' energy: -44.147
flat angles P-C4'-P energy: -32.303
tors. eta vs tors. theta energy: -56.282
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -654.556280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.556280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.847986 (E_RNA)
where:
Base-Base interactions energy: -455.987
where: short stacking energy: -189.009
Base-Backbone interact. energy: -0.298
local terms energy: -198.563267
where:
bonds (distance) C4'-P energy: -35.392
bonds (distance) P-C4' energy: -35.338
flat angles C4'-P-C4' energy: -42.503
flat angles P-C4'-P energy: -28.862
tors. eta vs tors. theta energy: -56.468
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: 10
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -606.424652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.424652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.382897 (E_RNA)
where:
Base-Base interactions energy: -422.505
where: short stacking energy: -176.096
Base-Backbone interact. energy: -0.989
local terms energy: -183.888991
where:
bonds (distance) C4'-P energy: -39.872
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -44.127
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -617.053232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.053232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.925590 (E_RNA)
where:
Base-Base interactions energy: -441.122
where: short stacking energy: -175.133
Base-Backbone interact. energy: -0.098
local terms energy: -176.705267
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -37.654
flat angles C4'-P-C4' energy: -36.285
flat angles P-C4'-P energy: -25.625
tors. eta vs tors. theta energy: -52.519
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: 8, replica: 5
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -605.791615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.791615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.558491 (E_RNA)
where:
Base-Base interactions energy: -420.521
where: short stacking energy: -168.809
Base-Backbone interact. energy: -0.368
local terms energy: -186.670024
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -32.775
flat angles C4'-P-C4' energy: -43.275
flat angles P-C4'-P energy: -25.961
tors. eta vs tors. theta energy: -52.645
Dist. restrs. and SS energy: 1.767 (S_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: -584.852084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.852084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.841363 (E_RNA)
where:
Base-Base interactions energy: -417.578
where: short stacking energy: -163.363
Base-Backbone interact. energy: -2.522
local terms energy: -165.742007
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -38.983
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -52.748
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: 10, replica: 1
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -574.322599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.322599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.045810 (E_RNA)
where:
Base-Base interactions energy: -386.647
where: short stacking energy: -161.316
Base-Backbone interact. energy: -0.348
local terms energy: -188.050326
where:
bonds (distance) C4'-P energy: -29.362
bonds (distance) P-C4' energy: -36.510
flat angles C4'-P-C4' energy: -37.937
flat angles P-C4'-P energy: -30.588
tors. eta vs tors. theta energy: -53.653
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -700.645644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.645644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.028040 (E_RNA)
where:
Base-Base interactions energy: -481.017
where: short stacking energy: -195.285
Base-Backbone interact. energy: -0.220
local terms energy: -219.791082
where:
bonds (distance) C4'-P energy: -41.726
bonds (distance) P-C4' energy: -43.335
flat angles C4'-P-C4' energy: -46.911
flat angles P-C4'-P energy: -26.720
tors. eta vs tors. theta energy: -61.099
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -689.072016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.072016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.368719 (E_RNA)
where:
Base-Base interactions energy: -457.193
where: short stacking energy: -189.494
Base-Backbone interact. energy: -0.242
local terms energy: -231.933243
where:
bonds (distance) C4'-P energy: -44.371
bonds (distance) P-C4' energy: -45.051
flat angles C4'-P-C4' energy: -47.712
flat angles P-C4'-P energy: -30.972
tors. eta vs tors. theta energy: -63.828
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: 6
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -683.292855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.292855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.626102 (E_RNA)
where:
Base-Base interactions energy: -464.133
where: short stacking energy: -181.371
Base-Backbone interact. energy: -0.477
local terms energy: -219.015902
where:
bonds (distance) C4'-P energy: -47.129
bonds (distance) P-C4' energy: -40.189
flat angles C4'-P-C4' energy: -44.800
flat angles P-C4'-P energy: -32.138
tors. eta vs tors. theta energy: -54.758
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: 274
Temperature: 1.050000
Total energy: -663.682579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.682579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.916129 (E_RNA)
where:
Base-Base interactions energy: -460.402
where: short stacking energy: -194.430
Base-Backbone interact. energy: -0.083
local terms energy: -203.431751
where:
bonds (distance) C4'-P energy: -37.433
bonds (distance) P-C4' energy: -37.400
flat angles C4'-P-C4' energy: -46.873
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -58.570
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: 2
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -647.622925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.622925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.824960 (E_RNA)
where:
Base-Base interactions energy: -455.822
where: short stacking energy: -182.167
Base-Backbone interact. energy: 2.016
local terms energy: -194.019443
where:
bonds (distance) C4'-P energy: -40.510
bonds (distance) P-C4' energy: -37.012
flat angles C4'-P-C4' energy: -39.723
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -57.291
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: 6, replica: 10
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -616.939426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.939426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.417854 (E_RNA)
where:
Base-Base interactions energy: -430.973
where: short stacking energy: -173.596
Base-Backbone interact. energy: -0.762
local terms energy: -185.683501
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -39.145
flat angles P-C4'-P energy: -33.453
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -618.201242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.201242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.463590 (E_RNA)
where:
Base-Base interactions energy: -421.589
where: short stacking energy: -173.202
Base-Backbone interact. energy: -0.405
local terms energy: -196.469479
where:
bonds (distance) C4'-P energy: -31.176
bonds (distance) P-C4' energy: -40.027
flat angles C4'-P-C4' energy: -44.253
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -55.126
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -595.716004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.716004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.086347 (E_RNA)
where:
Base-Base interactions energy: -413.197
where: short stacking energy: -165.511
Base-Backbone interact. energy: -1.012
local terms energy: -181.877258
where:
bonds (distance) C4'-P energy: -35.808
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -39.041
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -53.569
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: 9, replica: 1
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -579.042766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.042766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.708104 (E_RNA)
where:
Base-Base interactions energy: -396.073
where: short stacking energy: -160.832
Base-Backbone interact. energy: -0.644
local terms energy: -182.990926
where:
bonds (distance) C4'-P energy: -38.901
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -34.155
flat angles P-C4'-P energy: -31.607
tors. eta vs tors. theta energy: -48.800
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -551.975670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.351087 (E_RNA)
where:
Base-Base interactions energy: -387.476
where: short stacking energy: -151.716
Base-Backbone interact. energy: -1.032
local terms energy: -163.842631
where:
bonds (distance) C4'-P energy: -36.713
bonds (distance) P-C4' energy: -39.378
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -701.330239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.330239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.454218 (E_RNA)
where:
Base-Base interactions energy: -491.145
where: short stacking energy: -200.568
Base-Backbone interact. energy: -1.149
local terms energy: -209.160238
where:
bonds (distance) C4'-P energy: -37.630
bonds (distance) P-C4' energy: -36.089
flat angles C4'-P-C4' energy: -44.749
flat angles P-C4'-P energy: -31.247
tors. eta vs tors. theta energy: -59.445
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: 6
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -682.287229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.287229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.505119 (E_RNA)
where:
Base-Base interactions energy: -468.453
where: short stacking energy: -197.570
Base-Backbone interact. energy: 0.683
local terms energy: -214.734935
where:
bonds (distance) C4'-P energy: -36.732
bonds (distance) P-C4' energy: -41.263
flat angles C4'-P-C4' energy: -43.119
flat angles P-C4'-P energy: -36.671
tors. eta vs tors. theta energy: -56.949
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: 7
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -665.865843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.252013 (E_RNA)
where:
Base-Base interactions energy: -462.113
where: short stacking energy: -191.545
Base-Backbone interact. energy: -0.430
local terms energy: -203.709230
where:
bonds (distance) C4'-P energy: -33.549
bonds (distance) P-C4' energy: -41.441
flat angles C4'-P-C4' energy: -44.151
flat angles P-C4'-P energy: -28.962
tors. eta vs tors. theta energy: -55.607
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: 4, replica: 9
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -655.873054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.873054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.897711 (E_RNA)
where:
Base-Base interactions energy: -459.642
where: short stacking energy: -199.679
Base-Backbone interact. energy: -1.121
local terms energy: -196.134222
where:
bonds (distance) C4'-P energy: -34.815
bonds (distance) P-C4' energy: -33.960
flat angles C4'-P-C4' energy: -47.560
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -56.672
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -651.697530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.697530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.362587 (E_RNA)
where:
Base-Base interactions energy: -440.130
where: short stacking energy: -179.879
Base-Backbone interact. energy: -0.357
local terms energy: -211.875321
where:
bonds (distance) C4'-P energy: -35.274
bonds (distance) P-C4' energy: -37.730
flat angles C4'-P-C4' energy: -42.409
flat angles P-C4'-P energy: -33.923
tors. eta vs tors. theta energy: -62.539
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -630.859867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.859867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.355806 (E_RNA)
where:
Base-Base interactions energy: -439.447
where: short stacking energy: -179.292
Base-Backbone interact. energy: -0.998
local terms energy: -190.911339
where:
bonds (distance) C4'-P energy: -37.373
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -41.004
flat angles P-C4'-P energy: -27.141
tors. eta vs tors. theta energy: -54.333
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: 7, replica: 10
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -614.470610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.470610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.822807 (E_RNA)
where:
Base-Base interactions energy: -422.756
where: short stacking energy: -172.673
Base-Backbone interact. energy: -0.442
local terms energy: -192.624949
where:
bonds (distance) C4'-P energy: -38.550
bonds (distance) P-C4' energy: -41.345
flat angles C4'-P-C4' energy: -38.261
flat angles P-C4'-P energy: -25.772
tors. eta vs tors. theta energy: -48.697
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -620.061087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.589923 (E_RNA)
where:
Base-Base interactions energy: -437.535
where: short stacking energy: -168.865
Base-Backbone interact. energy: 0.448
local terms energy: -183.503164
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -40.891
flat angles P-C4'-P energy: -26.341
tors. eta vs tors. theta energy: -55.905
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: 1
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -591.752307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.752307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.205730 (E_RNA)
where:
Base-Base interactions energy: -419.756
where: short stacking energy: -167.411
Base-Backbone interact. energy: -0.808
local terms energy: -171.641764
where:
bonds (distance) C4'-P energy: -34.401
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -49.922
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: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -567.105855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.105855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.565088 (E_RNA)
where:
Base-Base interactions energy: -393.400
where: short stacking energy: -155.320
Base-Backbone interact. energy: -0.685
local terms energy: -173.479541
where:
bonds (distance) C4'-P energy: -36.976
bonds (distance) P-C4' energy: -35.547
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -44.923
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: 276
Temperature: 0.900000
Total energy: -702.652106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.652106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.892798 (E_RNA)
where:
Base-Base interactions energy: -482.671
where: short stacking energy: -208.469
Base-Backbone interact. energy: 0.348
local terms energy: -220.569829
where:
bonds (distance) C4'-P energy: -37.990
bonds (distance) P-C4' energy: -40.262
flat angles C4'-P-C4' energy: -45.997
flat angles P-C4'-P energy: -32.695
tors. eta vs tors. theta energy: -63.626
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: 8
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -684.841294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.841294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.447455 (E_RNA)
where:
Base-Base interactions energy: -472.036
where: short stacking energy: -192.552
Base-Backbone interact. energy: -0.594
local terms energy: -212.816939
where:
bonds (distance) C4'-P energy: -33.391
bonds (distance) P-C4' energy: -41.240
flat angles C4'-P-C4' energy: -44.501
flat angles P-C4'-P energy: -30.123
tors. eta vs tors. theta energy: -63.561
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -683.724606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.237102 (E_RNA)
where:
Base-Base interactions energy: -475.847
where: short stacking energy: -193.274
Base-Backbone interact. energy: -0.229
local terms energy: -208.161018
where:
bonds (distance) C4'-P energy: -45.030
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -38.554
flat angles P-C4'-P energy: -31.927
tors. eta vs tors. theta energy: -58.543
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -661.936176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.379122 (E_RNA)
where:
Base-Base interactions energy: -450.543
where: short stacking energy: -185.284
Base-Backbone interact. energy: -0.996
local terms energy: -210.839811
where:
bonds (distance) C4'-P energy: -36.267
bonds (distance) P-C4' energy: -41.063
flat angles C4'-P-C4' energy: -40.661
flat angles P-C4'-P energy: -30.945
tors. eta vs tors. theta energy: -61.905
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -665.274616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.274616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.870147 (E_RNA)
where:
Base-Base interactions energy: -468.635
where: short stacking energy: -185.128
Base-Backbone interact. energy: 1.200
local terms energy: -198.434418
where:
bonds (distance) C4'-P energy: -33.134
bonds (distance) P-C4' energy: -44.365
flat angles C4'-P-C4' energy: -39.950
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -57.002
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: 2
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -625.562237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.562237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.469427 (E_RNA)
where:
Base-Base interactions energy: -431.284
where: short stacking energy: -187.670
Base-Backbone interact. energy: -0.484
local terms energy: -194.701634
where:
bonds (distance) C4'-P energy: -38.737
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -39.847
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -59.396
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -608.783423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.783423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.302983 (E_RNA)
where:
Base-Base interactions energy: -418.704
where: short stacking energy: -172.460
Base-Backbone interact. energy: -0.089
local terms energy: -190.509794
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -38.367
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -31.188
tors. eta vs tors. theta energy: -55.857
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -571.221057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.221057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.208490 (E_RNA)
where:
Base-Base interactions energy: -394.148
where: short stacking energy: -161.469
Base-Backbone interact. energy: -0.274
local terms energy: -177.785660
where:
bonds (distance) C4'-P energy: -32.254
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -40.692
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -45.190
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -580.041160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.290552 (E_RNA)
where:
Base-Base interactions energy: -412.046
where: short stacking energy: -167.172
Base-Backbone interact. energy: 2.370
local terms energy: -172.615451
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -37.811
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -51.820
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: 10, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -550.771396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.771396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.022098 (E_RNA)
where:
Base-Base interactions energy: -398.802
where: short stacking energy: -139.953
Base-Backbone interact. energy: -0.218
local terms energy: -154.002079
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -35.505
flat angles P-C4'-P energy: -27.152
tors. eta vs tors. theta energy: -33.510
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: 1, replica: 6
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -709.711761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.711761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.194935 (E_RNA)
where:
Base-Base interactions energy: -486.103
where: short stacking energy: -207.995
Base-Backbone interact. energy: -0.569
local terms energy: -223.523355
where:
bonds (distance) C4'-P energy: -42.270
bonds (distance) P-C4' energy: -42.334
flat angles C4'-P-C4' energy: -45.535
flat angles P-C4'-P energy: -30.510
tors. eta vs tors. theta energy: -62.874
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -696.853530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.853530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.313157 (E_RNA)
where:
Base-Base interactions energy: -485.655
where: short stacking energy: -199.306
Base-Backbone interact. energy: -0.260
local terms energy: -211.398710
where:
bonds (distance) C4'-P energy: -32.257
bonds (distance) P-C4' energy: -40.630
flat angles C4'-P-C4' energy: -46.046
flat angles P-C4'-P energy: -31.353
tors. eta vs tors. theta energy: -61.113
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -656.610215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.610215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.971199 (E_RNA)
where:
Base-Base interactions energy: -460.778
where: short stacking energy: -178.079
Base-Backbone interact. energy: -0.558
local terms energy: -195.634641
where:
bonds (distance) C4'-P energy: -35.264
bonds (distance) P-C4' energy: -39.582
flat angles C4'-P-C4' energy: -38.872
flat angles P-C4'-P energy: -29.444
tors. eta vs tors. theta energy: -52.473
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: 3
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -671.268394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.268394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.831449 (E_RNA)
where:
Base-Base interactions energy: -467.822
where: short stacking energy: -181.779
Base-Backbone interact. energy: 0.495
local terms energy: -204.504130
where:
bonds (distance) C4'-P energy: -38.969
bonds (distance) P-C4' energy: -36.584
flat angles C4'-P-C4' energy: -41.726
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -62.888
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: 277
Temperature: 1.100000
Total energy: -640.634609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.634609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.441961 (E_RNA)
where:
Base-Base interactions energy: -444.952
where: short stacking energy: -186.157
Base-Backbone interact. energy: -1.616
local terms energy: -194.873849
where:
bonds (distance) C4'-P energy: -37.781
bonds (distance) P-C4' energy: -37.654
flat angles C4'-P-C4' energy: -36.792
flat angles P-C4'-P energy: -27.645
tors. eta vs tors. theta energy: -55.002
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: 6, replica: 5
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -646.450952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.450952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.534936 (E_RNA)
where:
Base-Base interactions energy: -468.644
where: short stacking energy: -189.301
Base-Backbone interact. energy: -0.486
local terms energy: -178.405453
where:
bonds (distance) C4'-P energy: -40.948
bonds (distance) P-C4' energy: -34.538
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -56.855
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: 7, replica: 2
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -573.380965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.059176 (E_RNA)
where:
Base-Base interactions energy: -411.030
where: short stacking energy: -164.004
Base-Backbone interact. energy: -1.663
local terms energy: -161.367023
where:
bonds (distance) C4'-P energy: -33.550
bonds (distance) P-C4' energy: -34.493
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -47.824
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: 10
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -593.099179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.099179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.491140 (E_RNA)
where:
Base-Base interactions energy: -425.003
where: short stacking energy: -171.618
Base-Backbone interact. energy: -0.619
local terms energy: -167.869263
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -43.198
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -51.731
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: 1
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -601.677116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.677116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.369351 (E_RNA)
where:
Base-Base interactions energy: -427.149
where: short stacking energy: -170.401
Base-Backbone interact. energy: -0.318
local terms energy: -174.902142
where:
bonds (distance) C4'-P energy: -38.337
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -39.777
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -42.616
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: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -549.570739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.927376 (E_RNA)
where:
Base-Base interactions energy: -375.409
where: short stacking energy: -157.912
Base-Backbone interact. energy: -0.196
local terms energy: -177.322719
where:
bonds (distance) C4'-P energy: -30.390
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -35.484
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -58.514
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -712.631104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.631104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.729298 (E_RNA)
where:
Base-Base interactions energy: -492.826
where: short stacking energy: -204.916
Base-Backbone interact. energy: -0.053
local terms energy: -219.850805
where:
bonds (distance) C4'-P energy: -37.501
bonds (distance) P-C4' energy: -40.705
flat angles C4'-P-C4' energy: -47.790
flat angles P-C4'-P energy: -34.588
tors. eta vs tors. theta energy: -59.266
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: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -684.841889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.594820 (E_RNA)
where:
Base-Base interactions energy: -476.745
where: short stacking energy: -193.727
Base-Backbone interact. energy: 1.543
local terms energy: -210.392757
where:
bonds (distance) C4'-P energy: -35.670
bonds (distance) P-C4' energy: -39.968
flat angles C4'-P-C4' energy: -50.359
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -59.124
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: 3, replica: 3
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -671.174827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.174827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.364038 (E_RNA)
where:
Base-Base interactions energy: -458.167
where: short stacking energy: -182.928
Base-Backbone interact. energy: -0.868
local terms energy: -212.329113
where:
bonds (distance) C4'-P energy: -34.774
bonds (distance) P-C4' energy: -42.565
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -32.944
tors. eta vs tors. theta energy: -59.441
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: 7
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -664.976686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.976686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.732617 (E_RNA)
where:
Base-Base interactions energy: -446.195
where: short stacking energy: -195.513
Base-Backbone interact. energy: -0.538
local terms energy: -219.000230
where:
bonds (distance) C4'-P energy: -38.904
bonds (distance) P-C4' energy: -38.009
flat angles C4'-P-C4' energy: -46.707
flat angles P-C4'-P energy: -33.749
tors. eta vs tors. theta energy: -61.630
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -649.440486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.440486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.124418 (E_RNA)
where:
Base-Base interactions energy: -452.977
where: short stacking energy: -186.746
Base-Backbone interact. energy: -0.338
local terms energy: -196.809486
where:
bonds (distance) C4'-P energy: -39.065
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -42.394
flat angles P-C4'-P energy: -28.239
tors. eta vs tors. theta energy: -59.565
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: 9
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -639.486231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.486231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.988620 (E_RNA)
where:
Base-Base interactions energy: -456.618
where: short stacking energy: -167.986
Base-Backbone interact. energy: -1.012
local terms energy: -182.358731
where:
bonds (distance) C4'-P energy: -40.535
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -55.223
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -612.098518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.098518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.303592 (E_RNA)
where:
Base-Base interactions energy: -438.001
where: short stacking energy: -193.506
Base-Backbone interact. energy: -0.205
local terms energy: -175.097355
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -43.161
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -57.092
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -600.155250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.155250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.418763 (E_RNA)
where:
Base-Base interactions energy: -422.342
where: short stacking energy: -174.086
Base-Backbone interact. energy: -1.882
local terms energy: -176.194721
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -38.518
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -55.136
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: 9, replica: 1
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -595.183489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.183489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.206292 (E_RNA)
where:
Base-Base interactions energy: -413.434
where: short stacking energy: -161.102
Base-Backbone interact. energy: -1.448
local terms energy: -181.325199
where:
bonds (distance) C4'-P energy: -35.515
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -36.110
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -47.455
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: 10, replica: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -529.846198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.846198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.758520 (E_RNA)
where:
Base-Base interactions energy: -356.816
where: short stacking energy: -134.386
Base-Backbone interact. energy: -0.546
local terms energy: -174.396064
where:
bonds (distance) C4'-P energy: -32.896
bonds (distance) P-C4' energy: -38.775
flat angles C4'-P-C4' energy: -37.275
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -708.484378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.484378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.032654 (E_RNA)
where:
Base-Base interactions energy: -491.557
where: short stacking energy: -201.673
Base-Backbone interact. energy: -0.290
local terms energy: -217.186171
where:
bonds (distance) C4'-P energy: -42.792
bonds (distance) P-C4' energy: -37.428
flat angles C4'-P-C4' energy: -42.871
flat angles P-C4'-P energy: -31.287
tors. eta vs tors. theta energy: -62.809
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: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -699.619436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.619436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.881458 (E_RNA)
where:
Base-Base interactions energy: -484.994
where: short stacking energy: -194.845
Base-Backbone interact. energy: -1.040
local terms energy: -213.847875
where:
bonds (distance) C4'-P energy: -40.438
bonds (distance) P-C4' energy: -30.636
flat angles C4'-P-C4' energy: -48.392
flat angles P-C4'-P energy: -34.827
tors. eta vs tors. theta energy: -59.556
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: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -660.820743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.136719 (E_RNA)
where:
Base-Base interactions energy: -456.549
where: short stacking energy: -179.945
Base-Backbone interact. energy: -0.106
local terms energy: -204.482065
where:
bonds (distance) C4'-P energy: -39.376
bonds (distance) P-C4' energy: -41.061
flat angles C4'-P-C4' energy: -36.900
flat angles P-C4'-P energy: -34.394
tors. eta vs tors. theta energy: -52.751
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: 4, replica: 5
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -658.181234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.181234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.890328 (E_RNA)
where:
Base-Base interactions energy: -464.548
where: short stacking energy: -194.805
Base-Backbone interact. energy: 0.848
local terms energy: -195.190566
where:
bonds (distance) C4'-P energy: -34.070
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -39.624
flat angles P-C4'-P energy: -32.040
tors. eta vs tors. theta energy: -57.348
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: 279
Temperature: 1.100000
Total energy: -650.157353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.157353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.373828 (E_RNA)
where:
Base-Base interactions energy: -465.312
where: short stacking energy: -182.961
Base-Backbone interact. energy: -0.072
local terms energy: -184.989246
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -37.788
flat angles C4'-P-C4' energy: -38.273
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -53.577
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -647.805827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.805827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.257889 (E_RNA)
where:
Base-Base interactions energy: -464.537
where: short stacking energy: -175.509
Base-Backbone interact. energy: -0.493
local terms energy: -184.227998
where:
bonds (distance) C4'-P energy: -39.996
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -28.116
tors. eta vs tors. theta energy: -52.971
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -612.212264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.967514 (E_RNA)
where:
Base-Base interactions energy: -416.825
where: short stacking energy: -168.036
Base-Backbone interact. energy: 0.280
local terms energy: -196.422326
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -43.010
flat angles P-C4'-P energy: -34.423
tors. eta vs tors. theta energy: -54.606
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -594.164553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.164553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.518203 (E_RNA)
where:
Base-Base interactions energy: -419.662
where: short stacking energy: -173.764
Base-Backbone interact. energy: -0.449
local terms energy: -174.406571
where:
bonds (distance) C4'-P energy: -40.961
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -35.835
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -48.423
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: 9, replica: 10
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -595.681588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.955194 (E_RNA)
where:
Base-Base interactions energy: -411.076
where: short stacking energy: -164.844
Base-Backbone interact. energy: 2.556
local terms energy: -187.435050
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -32.472
flat angles C4'-P-C4' energy: -43.926
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -59.267
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: 10, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -548.655868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.618835 (E_RNA)
where:
Base-Base interactions energy: -387.199
where: short stacking energy: -148.029
Base-Backbone interact. energy: -0.303
local terms energy: -162.116755
where:
bonds (distance) C4'-P energy: -38.139
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -41.183
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -39.132
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: 6
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -704.712276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.712276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.852676 (E_RNA)
where:
Base-Base interactions energy: -484.234
where: short stacking energy: -200.616
Base-Backbone interact. energy: -0.271
local terms energy: -220.347282
where:
bonds (distance) C4'-P energy: -40.855
bonds (distance) P-C4' energy: -40.953
flat angles C4'-P-C4' energy: -47.930
flat angles P-C4'-P energy: -30.871
tors. eta vs tors. theta energy: -59.739
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: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -687.777642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.777642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.218230 (E_RNA)
where:
Base-Base interactions energy: -489.123
where: short stacking energy: -198.796
Base-Backbone interact. energy: -0.337
local terms energy: -198.758441
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -40.629
flat angles C4'-P-C4' energy: -39.399
flat angles P-C4'-P energy: -29.986
tors. eta vs tors. theta energy: -58.825
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: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -662.399649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.399649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.962514 (E_RNA)
where:
Base-Base interactions energy: -461.755
where: short stacking energy: -185.031
Base-Backbone interact. energy: -0.366
local terms energy: -200.842310
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -40.022
flat angles C4'-P-C4' energy: -43.163
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -55.503
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: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -673.341870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.341870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.594825 (E_RNA)
where:
Base-Base interactions energy: -473.961
where: short stacking energy: -197.979
Base-Backbone interact. energy: 2.366
local terms energy: -201.999189
where:
bonds (distance) C4'-P energy: -38.010
bonds (distance) P-C4' energy: -38.722
flat angles C4'-P-C4' energy: -35.937
flat angles P-C4'-P energy: -32.098
tors. eta vs tors. theta energy: -57.233
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: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -657.185802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.185802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.497326 (E_RNA)
where:
Base-Base interactions energy: -451.458
where: short stacking energy: -176.681
Base-Backbone interact. energy: -1.178
local terms energy: -204.861324
where:
bonds (distance) C4'-P energy: -35.722
bonds (distance) P-C4' energy: -36.880
flat angles C4'-P-C4' energy: -48.201
flat angles P-C4'-P energy: -30.795
tors. eta vs tors. theta energy: -53.263
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: 9
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -634.194177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.194177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.911166 (E_RNA)
where:
Base-Base interactions energy: -448.969
where: short stacking energy: -187.399
Base-Backbone interact. energy: -0.776
local terms energy: -185.165974
where:
bonds (distance) C4'-P energy: -21.932
bonds (distance) P-C4' energy: -37.050
flat angles C4'-P-C4' energy: -35.397
flat angles P-C4'-P energy: -28.477
tors. eta vs tors. theta energy: -62.310
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -611.565528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.565528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.986764 (E_RNA)
where:
Base-Base interactions energy: -422.317
where: short stacking energy: -178.624
Base-Backbone interact. energy: -1.331
local terms energy: -189.338907
where:
bonds (distance) C4'-P energy: -37.135
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -39.740
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -614.642761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.642761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.360193 (E_RNA)
where:
Base-Base interactions energy: -440.402
where: short stacking energy: -177.566
Base-Backbone interact. energy: 2.255
local terms energy: -177.212969
where:
bonds (distance) C4'-P energy: -35.127
bonds (distance) P-C4' energy: -38.353
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -46.277
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: 9, replica: 4
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -547.432445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.432445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.643946 (E_RNA)
where:
Base-Base interactions energy: -378.911
where: short stacking energy: -145.232
Base-Backbone interact. energy: -1.301
local terms energy: -167.431983
where:
bonds (distance) C4'-P energy: -39.928
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -23.659
tors. eta vs tors. theta energy: -37.801
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: 10, replica: 10
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -562.818284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.504597 (E_RNA)
where:
Base-Base interactions energy: -402.809
where: short stacking energy: -155.496
Base-Backbone interact. energy: -1.135
local terms energy: -159.561038
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -36.364
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -715.800649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.261545 (E_RNA)
where:
Base-Base interactions energy: -482.786
where: short stacking energy: -203.697
Base-Backbone interact. energy: -0.016
local terms energy: -233.460167
where:
bonds (distance) C4'-P energy: -43.775
bonds (distance) P-C4' energy: -44.648
flat angles C4'-P-C4' energy: -47.643
flat angles P-C4'-P energy: -33.543
tors. eta vs tors. theta energy: -63.851
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -679.908661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.908661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.105593 (E_RNA)
where:
Base-Base interactions energy: -465.438
where: short stacking energy: -197.627
Base-Backbone interact. energy: -0.357
local terms energy: -214.310296
where:
bonds (distance) C4'-P energy: -43.866
bonds (distance) P-C4' energy: -44.462
flat angles C4'-P-C4' energy: -44.218
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -58.418
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: 8
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -662.016857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.016857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.653790 (E_RNA)
where:
Base-Base interactions energy: -460.202
where: short stacking energy: -179.317
Base-Backbone interact. energy: -0.250
local terms energy: -202.201466
where:
bonds (distance) C4'-P energy: -33.226
bonds (distance) P-C4' energy: -41.790
flat angles C4'-P-C4' energy: -41.913
flat angles P-C4'-P energy: -27.513
tors. eta vs tors. theta energy: -57.759
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: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -648.574704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.574704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.254341 (E_RNA)
where:
Base-Base interactions energy: -445.689
where: short stacking energy: -179.253
Base-Backbone interact. energy: -0.159
local terms energy: -203.406309
where:
bonds (distance) C4'-P energy: -34.988
bonds (distance) P-C4' energy: -39.088
flat angles C4'-P-C4' energy: -46.806
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -57.628
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -643.639225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.652122 (E_RNA)
where:
Base-Base interactions energy: -449.223
where: short stacking energy: -184.530
Base-Backbone interact. energy: -0.227
local terms energy: -195.201638
where:
bonds (distance) C4'-P energy: -37.878
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -42.901
flat angles P-C4'-P energy: -27.142
tors. eta vs tors. theta energy: -55.209
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: 6, replica: 9
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -636.555338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.555338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.377881 (E_RNA)
where:
Base-Base interactions energy: -440.448
where: short stacking energy: -180.785
Base-Backbone interact. energy: -0.874
local terms energy: -196.055834
where:
bonds (distance) C4'-P energy: -33.550
bonds (distance) P-C4' energy: -34.569
flat angles C4'-P-C4' energy: -41.690
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -61.188
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -595.334381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.334381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.680818 (E_RNA)
where:
Base-Base interactions energy: -413.307
where: short stacking energy: -152.436
Base-Backbone interact. energy: -0.860
local terms energy: -181.513664
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -39.337
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -48.055
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: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -612.632830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.632830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.013464 (E_RNA)
where:
Base-Base interactions energy: -436.832
where: short stacking energy: -173.012
Base-Backbone interact. energy: -0.374
local terms energy: -175.807652
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -31.711
flat angles C4'-P-C4' energy: -41.860
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -56.227
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: 4
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -555.960189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.960189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.440839 (E_RNA)
where:
Base-Base interactions energy: -370.094
where: short stacking energy: -146.125
Base-Backbone interact. energy: 0.960
local terms energy: -188.306985
where:
bonds (distance) C4'-P energy: -34.237
bonds (distance) P-C4' energy: -38.670
flat angles C4'-P-C4' energy: -36.362
flat angles P-C4'-P energy: -29.763
tors. eta vs tors. theta energy: -49.276
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: 10, replica: 10
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -576.131380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.131380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.698168 (E_RNA)
where:
Base-Base interactions energy: -407.771
where: short stacking energy: -161.650
Base-Backbone interact. energy: -0.062
local terms energy: -168.865217
where:
bonds (distance) C4'-P energy: -29.524
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -42.124
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -47.432
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: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -681.918753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.918753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.304613 (E_RNA)
where:
Base-Base interactions energy: -472.528
where: short stacking energy: -201.706
Base-Backbone interact. energy: -1.256
local terms energy: -208.520303
where:
bonds (distance) C4'-P energy: -39.139
bonds (distance) P-C4' energy: -37.545
flat angles C4'-P-C4' energy: -43.975
flat angles P-C4'-P energy: -29.105
tors. eta vs tors. theta energy: -58.756
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: 2, replica: 6
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -695.465463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.465463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.809083 (E_RNA)
where:
Base-Base interactions energy: -476.486
where: short stacking energy: -197.898
Base-Backbone interact. energy: 0.905
local terms energy: -220.228677
where:
bonds (distance) C4'-P energy: -32.149
bonds (distance) P-C4' energy: -42.739
flat angles C4'-P-C4' energy: -47.223
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -63.729
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: 7
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -677.563627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.563627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.106210 (E_RNA)
where:
Base-Base interactions energy: -466.912
where: short stacking energy: -192.181
Base-Backbone interact. energy: -0.183
local terms energy: -211.010868
where:
bonds (distance) C4'-P energy: -38.585
bonds (distance) P-C4' energy: -38.659
flat angles C4'-P-C4' energy: -40.085
flat angles P-C4'-P energy: -32.661
tors. eta vs tors. theta energy: -61.021
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: 8
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -663.675124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.141580 (E_RNA)
where:
Base-Base interactions energy: -458.581
where: short stacking energy: -186.177
Base-Backbone interact. energy: -0.520
local terms energy: -205.041218
where:
bonds (distance) C4'-P energy: -35.040
bonds (distance) P-C4' energy: -39.400
flat angles C4'-P-C4' energy: -44.278
flat angles P-C4'-P energy: -30.598
tors. eta vs tors. theta energy: -55.725
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: 5, replica: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -665.182147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.781044 (E_RNA)
where:
Base-Base interactions energy: -453.990
where: short stacking energy: -189.203
Base-Backbone interact. energy: 0.419
local terms energy: -212.210321
where:
bonds (distance) C4'-P energy: -41.276
bonds (distance) P-C4' energy: -43.889
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -29.712
tors. eta vs tors. theta energy: -62.581
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: 9
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -625.665743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.665743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.219822 (E_RNA)
where:
Base-Base interactions energy: -437.835
where: short stacking energy: -179.794
Base-Backbone interact. energy: -0.140
local terms energy: -188.244666
where:
bonds (distance) C4'-P energy: -36.419
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -39.507
flat angles P-C4'-P energy: -33.304
tors. eta vs tors. theta energy: -51.227
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: 7, replica: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -611.707749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.707749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.456363 (E_RNA)
where:
Base-Base interactions energy: -428.862
where: short stacking energy: -167.226
Base-Backbone interact. energy: -0.433
local terms energy: -183.160722
where:
bonds (distance) C4'-P energy: -36.462
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -36.134
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -48.701
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -618.653978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.892765 (E_RNA)
where:
Base-Base interactions energy: -439.952
where: short stacking energy: -171.879
Base-Backbone interact. energy: 0.787
local terms energy: -179.728065
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -38.421
flat angles P-C4'-P energy: -32.154
tors. eta vs tors. theta energy: -49.797
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: 9, replica: 10
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -611.628835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.628835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.323791 (E_RNA)
where:
Base-Base interactions energy: -434.951
where: short stacking energy: -176.334
Base-Backbone interact. energy: -0.922
local terms energy: -176.450436
where:
bonds (distance) C4'-P energy: -37.512
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -52.686
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: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -523.038254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.514023 (E_RNA)
where:
Base-Base interactions energy: -378.796
where: short stacking energy: -152.056
Base-Backbone interact. energy: -0.271
local terms energy: -148.447188
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -34.790
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -41.166
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -687.446654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.773798 (E_RNA)
where:
Base-Base interactions energy: -480.452
where: short stacking energy: -195.367
Base-Backbone interact. energy: -0.838
local terms energy: -206.483535
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -47.885
flat angles C4'-P-C4' energy: -38.748
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -61.543
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: 7
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -680.589614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.589614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.769813 (E_RNA)
where:
Base-Base interactions energy: -469.312
where: short stacking energy: -194.508
Base-Backbone interact. energy: -0.722
local terms energy: -210.736520
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -42.530
flat angles C4'-P-C4' energy: -48.298
flat angles P-C4'-P energy: -29.040
tors. eta vs tors. theta energy: -57.842
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: 6
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -670.563388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.563388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.574405 (E_RNA)
where:
Base-Base interactions energy: -462.033
where: short stacking energy: -201.685
Base-Backbone interact. energy: -0.238
local terms energy: -209.303372
where:
bonds (distance) C4'-P energy: -34.491
bonds (distance) P-C4' energy: -42.350
flat angles C4'-P-C4' energy: -46.389
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -60.042
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -667.567666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.567666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.080107 (E_RNA)
where:
Base-Base interactions energy: -463.792
where: short stacking energy: -184.993
Base-Backbone interact. energy: -0.315
local terms energy: -203.973750
where:
bonds (distance) C4'-P energy: -35.040
bonds (distance) P-C4' energy: -36.624
flat angles C4'-P-C4' energy: -40.739
flat angles P-C4'-P energy: -32.053
tors. eta vs tors. theta energy: -59.517
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: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -654.805260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.805260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.580477 (E_RNA)
where:
Base-Base interactions energy: -441.287
where: short stacking energy: -183.787
Base-Backbone interact. energy: -0.581
local terms energy: -213.712446
where:
bonds (distance) C4'-P energy: -44.937
bonds (distance) P-C4' energy: -36.875
flat angles C4'-P-C4' energy: -44.809
flat angles P-C4'-P energy: -33.117
tors. eta vs tors. theta energy: -53.974
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -623.796793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.796793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.799877 (E_RNA)
where:
Base-Base interactions energy: -428.162
where: short stacking energy: -169.418
Base-Backbone interact. energy: 0.652
local terms energy: -197.289704
where:
bonds (distance) C4'-P energy: -36.743
bonds (distance) P-C4' energy: -43.461
flat angles C4'-P-C4' energy: -38.504
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -53.901
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -620.364761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.652085 (E_RNA)
where:
Base-Base interactions energy: -435.587
where: short stacking energy: -167.537
Base-Backbone interact. energy: -0.138
local terms energy: -185.927102
where:
bonds (distance) C4'-P energy: -36.159
bonds (distance) P-C4' energy: -39.451
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -29.217
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -612.785320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.785320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.710065 (E_RNA)
where:
Base-Base interactions energy: -419.944
where: short stacking energy: -170.364
Base-Backbone interact. energy: -0.588
local terms energy: -193.177528
where:
bonds (distance) C4'-P energy: -35.023
bonds (distance) P-C4' energy: -42.200
flat angles C4'-P-C4' energy: -36.417
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -53.641
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -571.920484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.920484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.724427 (E_RNA)
where:
Base-Base interactions energy: -389.331
where: short stacking energy: -153.369
Base-Backbone interact. energy: -0.641
local terms energy: -182.752272
where:
bonds (distance) C4'-P energy: -31.010
bonds (distance) P-C4' energy: -35.282
flat angles C4'-P-C4' energy: -44.497
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -47.338
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: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -561.293007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.293007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.524586 (E_RNA)
where:
Base-Base interactions energy: -394.913
where: short stacking energy: -155.544
Base-Backbone interact. energy: -1.159
local terms energy: -167.452561
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -35.989
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -43.686
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -680.819532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.819532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.565341 (E_RNA)
where:
Base-Base interactions energy: -472.346
where: short stacking energy: -198.730
Base-Backbone interact. energy: -0.779
local terms energy: -208.440382
where:
bonds (distance) C4'-P energy: -34.594
bonds (distance) P-C4' energy: -43.140
flat angles C4'-P-C4' energy: -44.608
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -57.705
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -696.010814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.010814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.756689 (E_RNA)
where:
Base-Base interactions energy: -476.695
where: short stacking energy: -204.753
Base-Backbone interact. energy: -1.397
local terms energy: -218.664577
where:
bonds (distance) C4'-P energy: -40.432
bonds (distance) P-C4' energy: -42.567
flat angles C4'-P-C4' energy: -43.062
flat angles P-C4'-P energy: -31.606
tors. eta vs tors. theta energy: -60.997
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: 6
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -650.521830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.201983 (E_RNA)
where:
Base-Base interactions energy: -440.531
where: short stacking energy: -192.657
Base-Backbone interact. energy: -0.039
local terms energy: -210.631860
where:
bonds (distance) C4'-P energy: -43.286
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -44.584
flat angles P-C4'-P energy: -30.673
tors. eta vs tors. theta energy: -61.869
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: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -654.545072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.545072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.753833 (E_RNA)
where:
Base-Base interactions energy: -456.402
where: short stacking energy: -182.622
Base-Backbone interact. energy: -0.366
local terms energy: -197.985548
where:
bonds (distance) C4'-P energy: -34.697
bonds (distance) P-C4' energy: -36.859
flat angles C4'-P-C4' energy: -45.020
flat angles P-C4'-P energy: -26.368
tors. eta vs tors. theta energy: -55.042
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: 5, replica: 5
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -664.260601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.983572 (E_RNA)
where:
Base-Base interactions energy: -464.134
where: short stacking energy: -194.697
Base-Backbone interact. energy: -0.046
local terms energy: -200.803181
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -40.505
flat angles C4'-P-C4' energy: -40.835
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -59.678
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -613.857631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.857631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.800143 (E_RNA)
where:
Base-Base interactions energy: -417.707
where: short stacking energy: -173.360
Base-Backbone interact. energy: -1.663
local terms energy: -195.429909
where:
bonds (distance) C4'-P energy: -41.276
bonds (distance) P-C4' energy: -40.327
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -53.278
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: 1
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -612.617236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.617236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.341214 (E_RNA)
where:
Base-Base interactions energy: -431.898
where: short stacking energy: -173.751
Base-Backbone interact. energy: -0.973
local terms energy: -180.470428
where:
bonds (distance) C4'-P energy: -32.244
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -35.264
flat angles P-C4'-P energy: -26.491
tors. eta vs tors. theta energy: -57.917
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -594.004280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.004280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.033882 (E_RNA)
where:
Base-Base interactions energy: -401.049
where: short stacking energy: -169.384
Base-Backbone interact. energy: -0.602
local terms energy: -193.383388
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -43.577
flat angles C4'-P-C4' energy: -38.953
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -53.318
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: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -550.354660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.844257 (E_RNA)
where:
Base-Base interactions energy: -387.465
where: short stacking energy: -155.647
Base-Backbone interact. energy: -0.201
local terms energy: -163.178461
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -32.639
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -43.957
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -548.109112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.109112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.438800 (E_RNA)
where:
Base-Base interactions energy: -390.845
where: short stacking energy: -135.131
Base-Backbone interact. energy: -0.377
local terms energy: -158.216923
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -18.227
tors. eta vs tors. theta energy: -45.119
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: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -704.169802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.169802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.512379 (E_RNA)
where:
Base-Base interactions energy: -493.455
where: short stacking energy: -192.793
Base-Backbone interact. energy: 1.957
local terms energy: -213.014468
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -41.862
flat angles C4'-P-C4' energy: -44.383
flat angles P-C4'-P energy: -37.225
tors. eta vs tors. theta energy: -55.300
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: 2, replica: 3
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -693.625410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.625410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.179789 (E_RNA)
where:
Base-Base interactions energy: -480.313
where: short stacking energy: -190.838
Base-Backbone interact. energy: -0.364
local terms energy: -213.502802
where:
bonds (distance) C4'-P energy: -35.583
bonds (distance) P-C4' energy: -45.140
flat angles C4'-P-C4' energy: -45.155
flat angles P-C4'-P energy: -28.773
tors. eta vs tors. theta energy: -58.851
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: 3, replica: 6
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -671.592727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.592727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.497586 (E_RNA)
where:
Base-Base interactions energy: -477.300
where: short stacking energy: -192.614
Base-Backbone interact. energy: 0.553
local terms energy: -195.751065
where:
bonds (distance) C4'-P energy: -31.645
bonds (distance) P-C4' energy: -37.160
flat angles C4'-P-C4' energy: -38.013
flat angles P-C4'-P energy: -32.508
tors. eta vs tors. theta energy: -56.425
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: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -663.924089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.924089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.384292 (E_RNA)
where:
Base-Base interactions energy: -457.088
where: short stacking energy: -189.683
Base-Backbone interact. energy: 1.183
local terms energy: -208.478959
where:
bonds (distance) C4'-P energy: -34.790
bonds (distance) P-C4' energy: -35.062
flat angles C4'-P-C4' energy: -45.846
flat angles P-C4'-P energy: -32.323
tors. eta vs tors. theta energy: -60.458
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -655.787355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.787355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.246328 (E_RNA)
where:
Base-Base interactions energy: -449.477
where: short stacking energy: -187.372
Base-Backbone interact. energy: -1.325
local terms energy: -205.444011
where:
bonds (distance) C4'-P energy: -36.724
bonds (distance) P-C4' energy: -36.030
flat angles C4'-P-C4' energy: -43.637
flat angles P-C4'-P energy: -29.415
tors. eta vs tors. theta energy: -59.638
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: 9
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -643.043943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.043943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.017515 (E_RNA)
where:
Base-Base interactions energy: -434.403
where: short stacking energy: -182.547
Base-Backbone interact. energy: -1.504
local terms energy: -208.110557
where:
bonds (distance) C4'-P energy: -39.285
bonds (distance) P-C4' energy: -36.968
flat angles C4'-P-C4' energy: -48.700
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -56.399
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: 1
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -606.291675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.291675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.558532 (E_RNA)
where:
Base-Base interactions energy: -422.474
where: short stacking energy: -170.826
Base-Backbone interact. energy: -0.288
local terms energy: -184.796101
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -35.703
flat angles C4'-P-C4' energy: -43.330
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -51.425
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -612.431555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.431555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.752164 (E_RNA)
where:
Base-Base interactions energy: -421.781
where: short stacking energy: -181.128
Base-Backbone interact. energy: -0.518
local terms energy: -191.453283
where:
bonds (distance) C4'-P energy: -42.246
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -41.181
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -51.225
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: 9, replica: 4
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -571.204966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.250206 (E_RNA)
where:
Base-Base interactions energy: -393.358
where: short stacking energy: -156.289
Base-Backbone interact. energy: -1.135
local terms energy: -177.756812
where:
bonds (distance) C4'-P energy: -36.432
bonds (distance) P-C4' energy: -40.619
flat angles C4'-P-C4' energy: -36.509
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -44.125
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -562.279616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.279616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.353598 (E_RNA)
where:
Base-Base interactions energy: -388.769
where: short stacking energy: -160.458
Base-Backbone interact. energy: -0.318
local terms energy: -174.266740
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -52.346
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -698.624993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.624993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.933175 (E_RNA)
where:
Base-Base interactions energy: -495.933
where: short stacking energy: -191.328
Base-Backbone interact. energy: -0.154
local terms energy: -202.846307
where:
bonds (distance) C4'-P energy: -45.449
bonds (distance) P-C4' energy: -42.385
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -56.099
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -687.580302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.193543 (E_RNA)
where:
Base-Base interactions energy: -480.931
where: short stacking energy: -195.920
Base-Backbone interact. energy: -0.602
local terms energy: -206.660568
where:
bonds (distance) C4'-P energy: -38.998
bonds (distance) P-C4' energy: -39.315
flat angles C4'-P-C4' energy: -38.532
flat angles P-C4'-P energy: -30.843
tors. eta vs tors. theta energy: -58.973
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: 8
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -678.814736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.047295 (E_RNA)
where:
Base-Base interactions energy: -466.637
where: short stacking energy: -184.521
Base-Backbone interact. energy: -0.530
local terms energy: -212.880545
where:
bonds (distance) C4'-P energy: -38.786
bonds (distance) P-C4' energy: -42.179
flat angles C4'-P-C4' energy: -42.403
flat angles P-C4'-P energy: -28.630
tors. eta vs tors. theta energy: -60.883
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: 4, replica: 6
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -666.956165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.956165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.831018 (E_RNA)
where:
Base-Base interactions energy: -462.755
where: short stacking energy: -191.971
Base-Backbone interact. energy: -0.034
local terms energy: -205.041660
where:
bonds (distance) C4'-P energy: -34.061
bonds (distance) P-C4' energy: -38.430
flat angles C4'-P-C4' energy: -41.237
flat angles P-C4'-P energy: -29.199
tors. eta vs tors. theta energy: -62.114
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -648.685450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.685450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.273452 (E_RNA)
where:
Base-Base interactions energy: -441.393
where: short stacking energy: -179.888
Base-Backbone interact. energy: -1.118
local terms energy: -206.762380
where:
bonds (distance) C4'-P energy: -44.265
bonds (distance) P-C4' energy: -35.951
flat angles C4'-P-C4' energy: -45.450
flat angles P-C4'-P energy: -28.962
tors. eta vs tors. theta energy: -52.135
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -638.112366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.112366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.648581 (E_RNA)
where:
Base-Base interactions energy: -429.372
where: short stacking energy: -180.034
Base-Backbone interact. energy: 2.275
local terms energy: -211.551601
where:
bonds (distance) C4'-P energy: -41.909
bonds (distance) P-C4' energy: -38.395
flat angles C4'-P-C4' energy: -46.744
flat angles P-C4'-P energy: -27.903
tors. eta vs tors. theta energy: -56.601
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: 7, replica: 10
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -620.525919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.363711 (E_RNA)
where:
Base-Base interactions energy: -425.955
where: short stacking energy: -181.583
Base-Backbone interact. energy: 0.084
local terms energy: -195.493085
where:
bonds (distance) C4'-P energy: -36.697
bonds (distance) P-C4' energy: -38.833
flat angles C4'-P-C4' energy: -41.707
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -56.814
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: 1
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -601.390087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.390087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.141110 (E_RNA)
where:
Base-Base interactions energy: -419.851
where: short stacking energy: -164.095
Base-Backbone interact. energy: -0.898
local terms energy: -181.391660
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -36.505
flat angles C4'-P-C4' energy: -36.630
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -51.350
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -581.357519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.357519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.184167 (E_RNA)
where:
Base-Base interactions energy: -406.272
where: short stacking energy: -168.334
Base-Backbone interact. energy: -0.574
local terms energy: -177.338263
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -39.528
flat angles P-C4'-P energy: -27.919
tors. eta vs tors. theta energy: -53.784
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -547.893764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.861116 (E_RNA)
where:
Base-Base interactions energy: -380.217
where: short stacking energy: -142.309
Base-Backbone interact. energy: 2.269
local terms energy: -170.913041
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -39.287
flat angles C4'-P-C4' energy: -39.961
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -36.464
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: 7
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -694.047780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.334661 (E_RNA)
where:
Base-Base interactions energy: -483.285
where: short stacking energy: -202.357
Base-Backbone interact. energy: -0.832
local terms energy: -210.217511
where:
bonds (distance) C4'-P energy: -32.661
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -46.525
flat angles P-C4'-P energy: -33.988
tors. eta vs tors. theta energy: -59.831
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -680.142743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.142743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.171923 (E_RNA)
where:
Base-Base interactions energy: -467.992
where: short stacking energy: -199.740
Base-Backbone interact. energy: -0.816
local terms energy: -213.363159
where:
bonds (distance) C4'-P energy: -36.246
bonds (distance) P-C4' energy: -39.302
flat angles C4'-P-C4' energy: -42.238
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: -62.068
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -682.558119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.558119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.002397 (E_RNA)
where:
Base-Base interactions energy: -463.044
where: short stacking energy: -194.702
Base-Backbone interact. energy: -1.575
local terms energy: -218.383440
where:
bonds (distance) C4'-P energy: -36.364
bonds (distance) P-C4' energy: -43.999
flat angles C4'-P-C4' energy: -47.938
flat angles P-C4'-P energy: -31.364
tors. eta vs tors. theta energy: -58.718
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -675.008001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.008001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.687870 (E_RNA)
where:
Base-Base interactions energy: -472.517
where: short stacking energy: -197.834
Base-Backbone interact. energy: -0.029
local terms energy: -203.142097
where:
bonds (distance) C4'-P energy: -33.964
bonds (distance) P-C4' energy: -36.704
flat angles C4'-P-C4' energy: -45.147
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -59.415
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: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -641.486331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.981129 (E_RNA)
where:
Base-Base interactions energy: -442.529
where: short stacking energy: -171.004
Base-Backbone interact. energy: -0.599
local terms energy: -198.853075
where:
bonds (distance) C4'-P energy: -37.176
bonds (distance) P-C4' energy: -40.268
flat angles C4'-P-C4' energy: -44.610
flat angles P-C4'-P energy: -20.744
tors. eta vs tors. theta energy: -56.056
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: 10
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -610.851654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.744890 (E_RNA)
where:
Base-Base interactions energy: -419.682
where: short stacking energy: -165.990
Base-Backbone interact. energy: 0.418
local terms energy: -192.480960
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -41.868
flat angles C4'-P-C4' energy: -39.068
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -52.484
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: 7, replica: 9
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -630.493232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.493232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.752252 (E_RNA)
where:
Base-Base interactions energy: -455.905
where: short stacking energy: -182.724
Base-Backbone interact. energy: -0.635
local terms energy: -174.212775
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -38.967
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -50.160
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: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -605.192379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.192379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.907178 (E_RNA)
where:
Base-Base interactions energy: -434.728
where: short stacking energy: -169.708
Base-Backbone interact. energy: -0.249
local terms energy: -170.930590
where:
bonds (distance) C4'-P energy: -30.179
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -50.478
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -569.170143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.170143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.804374 (E_RNA)
where:
Base-Base interactions energy: -393.100
where: short stacking energy: -160.344
Base-Backbone interact. energy: -1.609
local terms energy: -175.095414
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -37.921
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -49.421
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: 4
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -552.265514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.265514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.460861 (E_RNA)
where:
Base-Base interactions energy: -378.566
where: short stacking energy: -156.519
Base-Backbone interact. energy: -0.824
local terms energy: -174.070743
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -36.259
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -48.415
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -699.780938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.780938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.986686 (E_RNA)
where:
Base-Base interactions energy: -486.787
where: short stacking energy: -198.240
Base-Backbone interact. energy: -0.503
local terms energy: -212.696863
where:
bonds (distance) C4'-P energy: -37.934
bonds (distance) P-C4' energy: -42.455
flat angles C4'-P-C4' energy: -46.655
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -58.627
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: 2, replica: 3
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -686.848445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.848445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.567959 (E_RNA)
where:
Base-Base interactions energy: -477.679
where: short stacking energy: -205.801
Base-Backbone interact. energy: 0.701
local terms energy: -210.590037
where:
bonds (distance) C4'-P energy: -38.857
bonds (distance) P-C4' energy: -47.135
flat angles C4'-P-C4' energy: -41.471
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -62.285
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -676.780131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.780131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.244341 (E_RNA)
where:
Base-Base interactions energy: -470.084
where: short stacking energy: -182.891
Base-Backbone interact. energy: -0.652
local terms energy: -206.508322
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -40.456
flat angles C4'-P-C4' energy: -41.756
flat angles P-C4'-P energy: -28.562
tors. eta vs tors. theta energy: -65.688
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: 8
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -660.325191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.325191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.831168 (E_RNA)
where:
Base-Base interactions energy: -460.729
where: short stacking energy: -182.226
Base-Backbone interact. energy: -0.970
local terms energy: -199.131416
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -46.202
flat angles P-C4'-P energy: -26.733
tors. eta vs tors. theta energy: -55.518
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -649.070435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.839886 (E_RNA)
where:
Base-Base interactions energy: -441.848
where: short stacking energy: -181.746
Base-Backbone interact. energy: -0.173
local terms energy: -207.818767
where:
bonds (distance) C4'-P energy: -43.051
bonds (distance) P-C4' energy: -37.492
flat angles C4'-P-C4' energy: -41.097
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -62.708
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: 10
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -625.538801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.280941 (E_RNA)
where:
Base-Base interactions energy: -439.845
where: short stacking energy: -169.126
Base-Backbone interact. energy: 0.081
local terms energy: -186.517104
where:
bonds (distance) C4'-P energy: -35.968
bonds (distance) P-C4' energy: -32.272
flat angles C4'-P-C4' energy: -39.815
flat angles P-C4'-P energy: -30.145
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -619.803673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.803673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.251188 (E_RNA)
where:
Base-Base interactions energy: -433.960
where: short stacking energy: -191.516
Base-Backbone interact. energy: -0.553
local terms energy: -186.738209
where:
bonds (distance) C4'-P energy: -33.780
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -36.879
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -60.484
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -626.945718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.945718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.425475 (E_RNA)
where:
Base-Base interactions energy: -428.930
where: short stacking energy: -170.910
Base-Backbone interact. energy: -2.259
local terms energy: -196.235861
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -36.816
flat angles C4'-P-C4' energy: -42.594
flat angles P-C4'-P energy: -31.772
tors. eta vs tors. theta energy: -54.256
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -582.539163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.539163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.240062 (E_RNA)
where:
Base-Base interactions energy: -400.737
where: short stacking energy: -157.892
Base-Backbone interact. energy: -0.688
local terms energy: -181.815191
where:
bonds (distance) C4'-P energy: -38.999
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -36.336
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -49.235
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: 10, replica: 4
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -549.122292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.442009 (E_RNA)
where:
Base-Base interactions energy: -387.157
where: short stacking energy: -149.582
Base-Backbone interact. energy: -0.241
local terms energy: -162.044232
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -39.624
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -44.396
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: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -702.124002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.124002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.632634 (E_RNA)
where:
Base-Base interactions energy: -477.930
where: short stacking energy: -188.168
Base-Backbone interact. energy: 0.010
local terms energy: -224.712363
where:
bonds (distance) C4'-P energy: -44.216
bonds (distance) P-C4' energy: -43.289
flat angles C4'-P-C4' energy: -43.057
flat angles P-C4'-P energy: -36.175
tors. eta vs tors. theta energy: -57.975
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -695.403143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.403143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.002782 (E_RNA)
where:
Base-Base interactions energy: -476.453
where: short stacking energy: -202.519
Base-Backbone interact. energy: -2.364
local terms energy: -217.185782
where:
bonds (distance) C4'-P energy: -36.730
bonds (distance) P-C4' energy: -39.471
flat angles C4'-P-C4' energy: -46.577
flat angles P-C4'-P energy: -31.543
tors. eta vs tors. theta energy: -62.865
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -679.335791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.410175 (E_RNA)
where:
Base-Base interactions energy: -472.653
where: short stacking energy: -182.755
Base-Backbone interact. energy: -0.834
local terms energy: -205.923699
where:
bonds (distance) C4'-P energy: -36.995
bonds (distance) P-C4' energy: -44.059
flat angles C4'-P-C4' energy: -41.125
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -58.774
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -638.472699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.472699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.328366 (E_RNA)
where:
Base-Base interactions energy: -438.580
where: short stacking energy: -164.987
Base-Backbone interact. energy: 1.216
local terms energy: -201.964143
where:
bonds (distance) C4'-P energy: -39.173
bonds (distance) P-C4' energy: -43.399
flat angles C4'-P-C4' energy: -37.947
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -58.774
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -641.174378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.174378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.717253 (E_RNA)
where:
Base-Base interactions energy: -445.597
where: short stacking energy: -184.685
Base-Backbone interact. energy: -0.683
local terms energy: -195.436788
where:
bonds (distance) C4'-P energy: -36.239
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -39.043
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -62.164
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -648.828085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.828085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.196799 (E_RNA)
where:
Base-Base interactions energy: -456.092
where: short stacking energy: -190.059
Base-Backbone interact. energy: -0.551
local terms energy: -192.554495
where:
bonds (distance) C4'-P energy: -38.104
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -38.823
flat angles P-C4'-P energy: -28.423
tors. eta vs tors. theta energy: -56.283
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: 10
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -625.225857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.225857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.705436 (E_RNA)
where:
Base-Base interactions energy: -430.032
where: short stacking energy: -177.558
Base-Backbone interact. energy: 0.360
local terms energy: -196.033169
where:
bonds (distance) C4'-P energy: -37.891
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -42.829
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -51.962
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: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -600.714773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.714773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.041223 (E_RNA)
where:
Base-Base interactions energy: -408.059
where: short stacking energy: -156.776
Base-Backbone interact. energy: -0.363
local terms energy: -193.618730
where:
bonds (distance) C4'-P energy: -36.606
bonds (distance) P-C4' energy: -36.985
flat angles C4'-P-C4' energy: -37.198
flat angles P-C4'-P energy: -30.114
tors. eta vs tors. theta energy: -52.716
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -608.550460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.550460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.228518 (E_RNA)
where:
Base-Base interactions energy: -434.337
where: short stacking energy: -172.082
Base-Backbone interact. energy: -1.626
local terms energy: -173.265523
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -40.525
flat angles P-C4'-P energy: -28.328
tors. eta vs tors. theta energy: -50.858
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: 289
Temperature: 1.350000
Total energy: -544.315644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.585564 (E_RNA)
where:
Base-Base interactions energy: -383.952
where: short stacking energy: -145.453
Base-Backbone interact. energy: -2.310
local terms energy: -159.323171
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -34.425
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -45.540
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: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -699.452240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.697557 (E_RNA)
where:
Base-Base interactions energy: -479.605
where: short stacking energy: -199.368
Base-Backbone interact. energy: -1.178
local terms energy: -218.913964
where:
bonds (distance) C4'-P energy: -35.779
bonds (distance) P-C4' energy: -43.937
flat angles C4'-P-C4' energy: -43.802
flat angles P-C4'-P energy: -34.602
tors. eta vs tors. theta energy: -60.795
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: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -678.202842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.202842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.613462 (E_RNA)
where:
Base-Base interactions energy: -476.024
where: short stacking energy: -200.683
Base-Backbone interact. energy: -1.465
local terms energy: -201.124475
where:
bonds (distance) C4'-P energy: -37.761
bonds (distance) P-C4' energy: -34.761
flat angles C4'-P-C4' energy: -39.866
flat angles P-C4'-P energy: -31.068
tors. eta vs tors. theta energy: -57.667
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -673.840719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.840719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.490203 (E_RNA)
where:
Base-Base interactions energy: -463.116
where: short stacking energy: -195.570
Base-Backbone interact. energy: -0.549
local terms energy: -210.825815
where:
bonds (distance) C4'-P energy: -35.756
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -47.756
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -61.953
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: 4, replica: 6
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -661.470795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.143104 (E_RNA)
where:
Base-Base interactions energy: -461.441
where: short stacking energy: -190.959
Base-Backbone interact. energy: -0.153
local terms energy: -200.548858
where:
bonds (distance) C4'-P energy: -38.254
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -40.806
flat angles P-C4'-P energy: -31.822
tors. eta vs tors. theta energy: -57.032
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -654.502416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.502416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.903148 (E_RNA)
where:
Base-Base interactions energy: -446.211
where: short stacking energy: -176.987
Base-Backbone interact. energy: -1.187
local terms energy: -207.504644
where:
bonds (distance) C4'-P energy: -40.286
bonds (distance) P-C4' energy: -36.139
flat angles C4'-P-C4' energy: -43.550
flat angles P-C4'-P energy: -30.155
tors. eta vs tors. theta energy: -57.374
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: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -631.334517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.334517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.751440 (E_RNA)
where:
Base-Base interactions energy: -449.928
where: short stacking energy: -176.045
Base-Backbone interact. energy: -0.949
local terms energy: -180.874055
where:
bonds (distance) C4'-P energy: -36.399
bonds (distance) P-C4' energy: -34.921
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -54.163
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -625.733638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.849436 (E_RNA)
where:
Base-Base interactions energy: -423.798
where: short stacking energy: -177.325
Base-Backbone interact. energy: -0.500
local terms energy: -202.551089
where:
bonds (distance) C4'-P energy: -42.307
bonds (distance) P-C4' energy: -43.143
flat angles C4'-P-C4' energy: -42.343
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -51.219
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -616.654681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.654681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.128393 (E_RNA)
where:
Base-Base interactions energy: -426.094
where: short stacking energy: -172.328
Base-Backbone interact. energy: -0.708
local terms energy: -190.326047
where:
bonds (distance) C4'-P energy: -32.129
bonds (distance) P-C4' energy: -41.214
flat angles C4'-P-C4' energy: -36.079
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -57.557
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -557.867197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.204350 (E_RNA)
where:
Base-Base interactions energy: -397.927
where: short stacking energy: -164.443
Base-Backbone interact. energy: 2.525
local terms energy: -163.802719
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -38.538
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -49.278
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: 10, replica: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -549.957880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.957880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.161852 (E_RNA)
where:
Base-Base interactions energy: -379.556
where: short stacking energy: -146.302
Base-Backbone interact. energy: -0.186
local terms energy: -171.420598
where:
bonds (distance) C4'-P energy: -31.576
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -39.323
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -48.706
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: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -698.904728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.904728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.023662 (E_RNA)
where:
Base-Base interactions energy: -481.159
where: short stacking energy: -194.006
Base-Backbone interact. energy: 0.039
local terms energy: -217.904430
where:
bonds (distance) C4'-P energy: -40.195
bonds (distance) P-C4' energy: -40.717
flat angles C4'-P-C4' energy: -46.616
flat angles P-C4'-P energy: -28.701
tors. eta vs tors. theta energy: -61.675
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: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -694.714345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.714345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.967037 (E_RNA)
where:
Base-Base interactions energy: -470.547
where: short stacking energy: -190.229
Base-Backbone interact. energy: -0.950
local terms energy: -223.470256
where:
bonds (distance) C4'-P energy: -42.445
bonds (distance) P-C4' energy: -44.843
flat angles C4'-P-C4' energy: -48.148
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -61.060
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: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -679.835406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.835406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.263191 (E_RNA)
where:
Base-Base interactions energy: -486.364
where: short stacking energy: -194.945
Base-Backbone interact. energy: -0.637
local terms energy: -193.261846
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -36.299
flat angles C4'-P-C4' energy: -44.685
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -60.700
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -650.263391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.263391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.451392 (E_RNA)
where:
Base-Base interactions energy: -446.336
where: short stacking energy: -178.056
Base-Backbone interact. energy: -0.514
local terms energy: -203.601329
where:
bonds (distance) C4'-P energy: -43.252
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -38.170
flat angles P-C4'-P energy: -29.953
tors. eta vs tors. theta energy: -57.829
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: 8
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -650.118658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.118658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.625546 (E_RNA)
where:
Base-Base interactions energy: -448.700
where: short stacking energy: -187.023
Base-Backbone interact. energy: -0.184
local terms energy: -201.741962
where:
bonds (distance) C4'-P energy: -36.325
bonds (distance) P-C4' energy: -38.674
flat angles C4'-P-C4' energy: -42.107
flat angles P-C4'-P energy: -26.063
tors. eta vs tors. theta energy: -58.573
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: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -639.466652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.466652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.789469 (E_RNA)
where:
Base-Base interactions energy: -437.326
where: short stacking energy: -180.413
Base-Backbone interact. energy: -1.356
local terms energy: -202.107310
where:
bonds (distance) C4'-P energy: -38.726
bonds (distance) P-C4' energy: -37.726
flat angles C4'-P-C4' energy: -40.793
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -58.768
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -598.335033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.335033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.386060 (E_RNA)
where:
Base-Base interactions energy: -417.536
where: short stacking energy: -175.204
Base-Backbone interact. energy: -0.134
local terms energy: -181.716303
where:
bonds (distance) C4'-P energy: -38.482
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -37.757
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -53.800
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: 8, replica: 10
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -609.677804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.677804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.446265 (E_RNA)
where:
Base-Base interactions energy: -414.617
where: short stacking energy: -176.882
Base-Backbone interact. energy: -1.086
local terms energy: -195.742728
where:
bonds (distance) C4'-P energy: -35.745
bonds (distance) P-C4' energy: -34.614
flat angles C4'-P-C4' energy: -43.642
flat angles P-C4'-P energy: -27.368
tors. eta vs tors. theta energy: -54.374
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -582.319119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.319119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.180060 (E_RNA)
where:
Base-Base interactions energy: -398.982
where: short stacking energy: -164.398
Base-Backbone interact. energy: -1.410
local terms energy: -182.787954
where:
bonds (distance) C4'-P energy: -34.468
bonds (distance) P-C4' energy: -37.750
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -53.805
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: 10, replica: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -559.346552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.346552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.012410 (E_RNA)
where:
Base-Base interactions energy: -383.132
where: short stacking energy: -158.397
Base-Backbone interact. energy: -1.355
local terms energy: -177.524600
where:
bonds (distance) C4'-P energy: -35.968
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -42.930
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -687.773254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.773254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.159979 (E_RNA)
where:
Base-Base interactions energy: -463.102
where: short stacking energy: -198.136
Base-Backbone interact. energy: 0.525
local terms energy: -226.583370
where:
bonds (distance) C4'-P energy: -44.510
bonds (distance) P-C4' energy: -40.421
flat angles C4'-P-C4' energy: -46.514
flat angles P-C4'-P energy: -32.152
tors. eta vs tors. theta energy: -62.986
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -679.205934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.205934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.317545 (E_RNA)
where:
Base-Base interactions energy: -468.056
where: short stacking energy: -184.985
Base-Backbone interact. energy: -0.579
local terms energy: -211.682984
where:
bonds (distance) C4'-P energy: -42.260
bonds (distance) P-C4' energy: -42.996
flat angles C4'-P-C4' energy: -40.600
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -59.564
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: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -666.148068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.148068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.359974 (E_RNA)
where:
Base-Base interactions energy: -467.352
where: short stacking energy: -194.508
Base-Backbone interact. energy: -0.234
local terms energy: -198.774727
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -35.938
flat angles C4'-P-C4' energy: -44.554
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -56.059
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: 6
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -657.065539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.599452 (E_RNA)
where:
Base-Base interactions energy: -452.889
where: short stacking energy: -187.371
Base-Backbone interact. energy: -1.393
local terms energy: -203.317317
where:
bonds (distance) C4'-P energy: -34.423
bonds (distance) P-C4' energy: -47.920
flat angles C4'-P-C4' energy: -42.670
flat angles P-C4'-P energy: -29.551
tors. eta vs tors. theta energy: -48.753
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: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -657.586802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.431250 (E_RNA)
where:
Base-Base interactions energy: -460.724
where: short stacking energy: -185.068
Base-Backbone interact. energy: 0.039
local terms energy: -197.746673
where:
bonds (distance) C4'-P energy: -41.342
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -45.345
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -56.666
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -642.395439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.395439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.826847 (E_RNA)
where:
Base-Base interactions energy: -453.254
where: short stacking energy: -178.754
Base-Backbone interact. energy: -0.110
local terms energy: -189.462908
where:
bonds (distance) C4'-P energy: -40.749
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -41.506
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -59.311
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -633.560872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.560872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.263204 (E_RNA)
where:
Base-Base interactions energy: -440.551
where: short stacking energy: -190.940
Base-Backbone interact. energy: 5.625
local terms energy: -199.337258
where:
bonds (distance) C4'-P energy: -29.971
bonds (distance) P-C4' energy: -35.906
flat angles C4'-P-C4' energy: -41.260
flat angles P-C4'-P energy: -32.052
tors. eta vs tors. theta energy: -60.148
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -595.205968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.205968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.900848 (E_RNA)
where:
Base-Base interactions energy: -410.912
where: short stacking energy: -171.708
Base-Backbone interact. energy: -0.958
local terms energy: -185.030918
where:
bonds (distance) C4'-P energy: -39.529
bonds (distance) P-C4' energy: -32.524
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -25.711
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 1.695 (S_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: 292
Temperature: 1.300000
Total energy: -558.805470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.805470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.332580 (E_RNA)
where:
Base-Base interactions energy: -386.379
where: short stacking energy: -160.357
Base-Backbone interact. energy: 0.614
local terms energy: -174.567509
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -38.983
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -50.882
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: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -574.738744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.738744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.075055 (E_RNA)
where:
Base-Base interactions energy: -410.699
where: short stacking energy: -161.807
Base-Backbone interact. energy: -1.034
local terms energy: -164.342650
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -34.899
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -49.258
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: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -706.679717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.679717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.223941 (E_RNA)
where:
Base-Base interactions energy: -483.823
where: short stacking energy: -202.016
Base-Backbone interact. energy: -1.152
local terms energy: -222.248705
where:
bonds (distance) C4'-P energy: -39.560
bonds (distance) P-C4' energy: -39.037
flat angles C4'-P-C4' energy: -48.561
flat angles P-C4'-P energy: -31.887
tors. eta vs tors. theta energy: -63.204
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -692.896218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.896218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.134893 (E_RNA)
where:
Base-Base interactions energy: -472.657
where: short stacking energy: -188.123
Base-Backbone interact. energy: -0.659
local terms energy: -219.819447
where:
bonds (distance) C4'-P energy: -38.465
bonds (distance) P-C4' energy: -43.913
flat angles C4'-P-C4' energy: -49.203
flat angles P-C4'-P energy: -33.745
tors. eta vs tors. theta energy: -54.493
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: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -669.237797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.237797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.629784 (E_RNA)
where:
Base-Base interactions energy: -467.837
where: short stacking energy: -181.686
Base-Backbone interact. energy: -1.358
local terms energy: -200.435175
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -45.902
flat angles P-C4'-P energy: -28.448
tors. eta vs tors. theta energy: -59.155
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -668.331984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.331984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.618921 (E_RNA)
where:
Base-Base interactions energy: -443.333
where: short stacking energy: -177.326
Base-Backbone interact. energy: -1.138
local terms energy: -224.147870
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -41.923
flat angles C4'-P-C4' energy: -47.857
flat angles P-C4'-P energy: -29.775
tors. eta vs tors. theta energy: -59.282
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: 6
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -641.583265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.583265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.323529 (E_RNA)
where:
Base-Base interactions energy: -450.987
where: short stacking energy: -173.633
Base-Backbone interact. energy: -0.954
local terms energy: -190.382690
where:
bonds (distance) C4'-P energy: -30.305
bonds (distance) P-C4' energy: -42.094
flat angles C4'-P-C4' energy: -43.635
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -52.483
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -641.993797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.993797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.682005 (E_RNA)
where:
Base-Base interactions energy: -444.425
where: short stacking energy: -173.306
Base-Backbone interact. energy: -0.656
local terms energy: -197.601074
where:
bonds (distance) C4'-P energy: -36.693
bonds (distance) P-C4' energy: -41.108
flat angles C4'-P-C4' energy: -36.480
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -58.721
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: 7, replica: 10
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -608.059771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.059771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.842407 (E_RNA)
where:
Base-Base interactions energy: -416.213
where: short stacking energy: -176.278
Base-Backbone interact. energy: -0.087
local terms energy: -192.542524
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -42.127
flat angles C4'-P-C4' energy: -40.897
flat angles P-C4'-P energy: -31.402
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -602.600138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.600138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.343805 (E_RNA)
where:
Base-Base interactions energy: -425.572
where: short stacking energy: -170.794
Base-Backbone interact. energy: 1.101
local terms energy: -178.873104
where:
bonds (distance) C4'-P energy: -37.284
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -35.408
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -51.159
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -557.986478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.986478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.098974 (E_RNA)
where:
Base-Base interactions energy: -406.759
where: short stacking energy: -164.420
Base-Backbone interact. energy: 0.200
local terms energy: -152.539990
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -12.901
flat angles C4'-P-C4' energy: -39.657
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -45.944
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: 10, replica: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -572.366754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.366754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.047504 (E_RNA)
where:
Base-Base interactions energy: -408.857
where: short stacking energy: -163.614
Base-Backbone interact. energy: 1.298
local terms energy: -169.488765
where:
bonds (distance) C4'-P energy: -37.353
bonds (distance) P-C4' energy: -33.727
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -714.127432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.127432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.653872 (E_RNA)
where:
Base-Base interactions energy: -504.709
where: short stacking energy: -191.077
Base-Backbone interact. energy: -0.900
local terms energy: -209.044944
where:
bonds (distance) C4'-P energy: -37.257
bonds (distance) P-C4' energy: -44.919
flat angles C4'-P-C4' energy: -39.160
flat angles P-C4'-P energy: -27.436
tors. eta vs tors. theta energy: -60.274
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -671.671191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.671191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.111701 (E_RNA)
where:
Base-Base interactions energy: -459.339
where: short stacking energy: -191.888
Base-Backbone interact. energy: -0.432
local terms energy: -212.340405
where:
bonds (distance) C4'-P energy: -36.273
bonds (distance) P-C4' energy: -42.721
flat angles C4'-P-C4' energy: -44.258
flat angles P-C4'-P energy: -32.521
tors. eta vs tors. theta energy: -56.567
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: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -679.721668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.721668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.032859 (E_RNA)
where:
Base-Base interactions energy: -466.693
where: short stacking energy: -173.988
Base-Backbone interact. energy: -2.008
local terms energy: -211.332056
where:
bonds (distance) C4'-P energy: -41.012
bonds (distance) P-C4' energy: -41.276
flat angles C4'-P-C4' energy: -43.684
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -59.235
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: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -657.403300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.403300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.779440 (E_RNA)
where:
Base-Base interactions energy: -458.453
where: short stacking energy: -184.612
Base-Backbone interact. energy: -0.373
local terms energy: -198.953859
where:
bonds (distance) C4'-P energy: -39.761
bonds (distance) P-C4' energy: -39.443
flat angles C4'-P-C4' energy: -36.049
flat angles P-C4'-P energy: -26.861
tors. eta vs tors. theta energy: -56.842
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: 6
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -650.951749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.951749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.124387 (E_RNA)
where:
Base-Base interactions energy: -447.614
where: short stacking energy: -185.445
Base-Backbone interact. energy: -1.540
local terms energy: -201.970476
where:
bonds (distance) C4'-P energy: -37.047
bonds (distance) P-C4' energy: -38.605
flat angles C4'-P-C4' energy: -41.805
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -57.147
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: 8
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -634.531081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.531081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.204357 (E_RNA)
where:
Base-Base interactions energy: -451.283
where: short stacking energy: -178.846
Base-Backbone interact. energy: -0.764
local terms energy: -183.157592
where:
bonds (distance) C4'-P energy: -29.310
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -39.425
flat angles P-C4'-P energy: -31.954
tors. eta vs tors. theta energy: -50.358
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -628.827864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.827864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.288868 (E_RNA)
where:
Base-Base interactions energy: -433.808
where: short stacking energy: -181.265
Base-Backbone interact. energy: -0.381
local terms energy: -196.099363
where:
bonds (distance) C4'-P energy: -38.015
bonds (distance) P-C4' energy: -39.769
flat angles C4'-P-C4' energy: -39.913
flat angles P-C4'-P energy: -27.686
tors. eta vs tors. theta energy: -50.717
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -600.062088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.062088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.925402 (E_RNA)
where:
Base-Base interactions energy: -412.816
where: short stacking energy: -159.744
Base-Backbone interact. energy: -0.063
local terms energy: -189.046093
where:
bonds (distance) C4'-P energy: -38.957
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -41.402
flat angles P-C4'-P energy: -31.548
tors. eta vs tors. theta energy: -49.915
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -563.129314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.129314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.775847 (E_RNA)
where:
Base-Base interactions energy: -399.188
where: short stacking energy: -156.877
Base-Backbone interact. energy: -0.653
local terms energy: -163.934606
where:
bonds (distance) C4'-P energy: -33.794
bonds (distance) P-C4' energy: -33.952
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -45.487
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: 10, replica: 9
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -577.141162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.141162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.706181 (E_RNA)
where:
Base-Base interactions energy: -401.660
where: short stacking energy: -167.170
Base-Backbone interact. energy: -1.658
local terms energy: -175.388236
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -46.563
flat angles P-C4'-P energy: -12.792
tors. eta vs tors. theta energy: -56.450
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -712.075211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.400633 (E_RNA)
where:
Base-Base interactions energy: -501.669
where: short stacking energy: -200.314
Base-Backbone interact. energy: -0.455
local terms energy: -210.276052
where:
bonds (distance) C4'-P energy: -39.482
bonds (distance) P-C4' energy: -34.845
flat angles C4'-P-C4' energy: -45.628
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -59.030
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: 2
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -686.596524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.596524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.806397 (E_RNA)
where:
Base-Base interactions energy: -476.419
where: short stacking energy: -185.416
Base-Backbone interact. energy: 0.092
local terms energy: -210.479087
where:
bonds (distance) C4'-P energy: -45.800
bonds (distance) P-C4' energy: -40.020
flat angles C4'-P-C4' energy: -40.545
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -56.622
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: 3, replica: 3
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -678.071945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.071945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.704614 (E_RNA)
where:
Base-Base interactions energy: -472.512
where: short stacking energy: -188.425
Base-Backbone interact. energy: -0.633
local terms energy: -205.559856
where:
bonds (distance) C4'-P energy: -35.411
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -44.143
flat angles P-C4'-P energy: -29.899
tors. eta vs tors. theta energy: -58.935
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: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -654.233339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.233339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.386319 (E_RNA)
where:
Base-Base interactions energy: -444.605
where: short stacking energy: -183.095
Base-Backbone interact. energy: -2.558
local terms energy: -207.223495
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -39.818
flat angles C4'-P-C4' energy: -45.246
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -58.898
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: 5, replica: 6
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -653.814216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.079163 (E_RNA)
where:
Base-Base interactions energy: -447.079
where: short stacking energy: -184.561
Base-Backbone interact. energy: -1.312
local terms energy: -206.688619
where:
bonds (distance) C4'-P energy: -36.234
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -41.599
flat angles P-C4'-P energy: -34.401
tors. eta vs tors. theta energy: -59.102
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -636.223246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.214785 (E_RNA)
where:
Base-Base interactions energy: -452.734
where: short stacking energy: -179.881
Base-Backbone interact. energy: 0.183
local terms energy: -184.663343
where:
bonds (distance) C4'-P energy: -33.837
bonds (distance) P-C4' energy: -39.255
flat angles C4'-P-C4' energy: -39.053
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -51.143
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: 7, replica: 8
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -626.986091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.986091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.621694 (E_RNA)
where:
Base-Base interactions energy: -420.175
where: short stacking energy: -173.821
Base-Backbone interact. energy: -0.475
local terms energy: -206.972124
where:
bonds (distance) C4'-P energy: -34.341
bonds (distance) P-C4' energy: -42.617
flat angles C4'-P-C4' energy: -39.684
flat angles P-C4'-P energy: -34.847
tors. eta vs tors. theta energy: -55.484
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: 295
Temperature: 1.250000
Total energy: -630.955991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.955991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.501500 (E_RNA)
where:
Base-Base interactions energy: -443.685
where: short stacking energy: -189.969
Base-Backbone interact. energy: -0.451
local terms energy: -187.365540
where:
bonds (distance) C4'-P energy: -35.446
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -41.248
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -59.335
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: 9, replica: 1
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -571.585348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.205311 (E_RNA)
where:
Base-Base interactions energy: -383.863
where: short stacking energy: -151.746
Base-Backbone interact. energy: -0.737
local terms energy: -187.604973
where:
bonds (distance) C4'-P energy: -36.457
bonds (distance) P-C4' energy: -37.933
flat angles C4'-P-C4' energy: -43.916
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -43.116
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: 9
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -557.558701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.013948 (E_RNA)
where:
Base-Base interactions energy: -390.269
where: short stacking energy: -153.828
Base-Backbone interact. energy: -0.129
local terms energy: -167.616839
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -35.222
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -27.209
tors. eta vs tors. theta energy: -42.175
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: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -712.105376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.105376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.414559 (E_RNA)
where:
Base-Base interactions energy: -498.474
where: short stacking energy: -203.725
Base-Backbone interact. energy: -0.470
local terms energy: -213.470433
where:
bonds (distance) C4'-P energy: -41.830
bonds (distance) P-C4' energy: -37.120
flat angles C4'-P-C4' energy: -43.924
flat angles P-C4'-P energy: -32.051
tors. eta vs tors. theta energy: -58.545
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: 2
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -675.547904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.547904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.847609 (E_RNA)
where:
Base-Base interactions energy: -473.284
where: short stacking energy: -192.202
Base-Backbone interact. energy: -1.325
local terms energy: -201.238632
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -36.285
flat angles C4'-P-C4' energy: -45.275
flat angles P-C4'-P energy: -32.024
tors. eta vs tors. theta energy: -55.628
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -674.023480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.023480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.675101 (E_RNA)
where:
Base-Base interactions energy: -453.403
where: short stacking energy: -181.969
Base-Backbone interact. energy: -0.528
local terms energy: -221.744277
where:
bonds (distance) C4'-P energy: -39.001
bonds (distance) P-C4' energy: -46.007
flat angles C4'-P-C4' energy: -48.718
flat angles P-C4'-P energy: -32.680
tors. eta vs tors. theta energy: -55.338
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -656.844293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.235072 (E_RNA)
where:
Base-Base interactions energy: -460.483
where: short stacking energy: -188.628
Base-Backbone interact. energy: -0.664
local terms energy: -196.088433
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -39.413
flat angles C4'-P-C4' energy: -37.706
flat angles P-C4'-P energy: -30.265
tors. eta vs tors. theta energy: -57.450
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: 4
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -648.066995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.066995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.705297 (E_RNA)
where:
Base-Base interactions energy: -446.429
where: short stacking energy: -193.617
Base-Backbone interact. energy: -1.039
local terms energy: -201.237991
where:
bonds (distance) C4'-P energy: -33.541
bonds (distance) P-C4' energy: -36.303
flat angles C4'-P-C4' energy: -40.260
flat angles P-C4'-P energy: -31.144
tors. eta vs tors. theta energy: -59.990
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: 6
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -627.214634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.214634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.140593 (E_RNA)
where:
Base-Base interactions energy: -446.798
where: short stacking energy: -186.565
Base-Backbone interact. energy: -0.496
local terms energy: -180.846383
where:
bonds (distance) C4'-P energy: -35.438
bonds (distance) P-C4' energy: -33.628
flat angles C4'-P-C4' energy: -38.684
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -57.894
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -636.419185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.419185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.710832 (E_RNA)
where:
Base-Base interactions energy: -453.803
where: short stacking energy: -180.051
Base-Backbone interact. energy: -0.629
local terms energy: -182.279166
where:
bonds (distance) C4'-P energy: -31.982
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -39.281
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -55.786
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -620.267877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.861654 (E_RNA)
where:
Base-Base interactions energy: -434.705
where: short stacking energy: -176.895
Base-Backbone interact. energy: -1.075
local terms energy: -185.081220
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -43.263
flat angles P-C4'-P energy: -25.808
tors. eta vs tors. theta energy: -53.494
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -596.139910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.139910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.094208 (E_RNA)
where:
Base-Base interactions energy: -421.522
where: short stacking energy: -171.072
Base-Backbone interact. energy: 1.299
local terms energy: -176.871275
where:
bonds (distance) C4'-P energy: -36.623
bonds (distance) P-C4' energy: -31.148
flat angles C4'-P-C4' energy: -36.546
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -51.996
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: 9
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -559.452612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.452612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.832430 (E_RNA)
where:
Base-Base interactions energy: -401.081
where: short stacking energy: -168.660
Base-Backbone interact. energy: -1.257
local terms energy: -158.494360
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -44.242
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -707.695522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.695522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.008330 (E_RNA)
where:
Base-Base interactions energy: -497.265
where: short stacking energy: -198.416
Base-Backbone interact. energy: -0.945
local terms energy: -209.798091
where:
bonds (distance) C4'-P energy: -41.778
bonds (distance) P-C4' energy: -37.485
flat angles C4'-P-C4' energy: -43.666
flat angles P-C4'-P energy: -32.027
tors. eta vs tors. theta energy: -54.842
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: 3
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -687.222509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.222509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.286631 (E_RNA)
where:
Base-Base interactions energy: -470.317
where: short stacking energy: -191.500
Base-Backbone interact. energy: -0.528
local terms energy: -217.442133
where:
bonds (distance) C4'-P energy: -42.683
bonds (distance) P-C4' energy: -44.958
flat angles C4'-P-C4' energy: -42.438
flat angles P-C4'-P energy: -27.629
tors. eta vs tors. theta energy: -59.734
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -676.846508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.846508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.473128 (E_RNA)
where:
Base-Base interactions energy: -464.205
where: short stacking energy: -194.414
Base-Backbone interact. energy: -1.166
local terms energy: -212.102213
where:
bonds (distance) C4'-P energy: -41.317
bonds (distance) P-C4' energy: -37.075
flat angles C4'-P-C4' energy: -46.255
flat angles P-C4'-P energy: -34.652
tors. eta vs tors. theta energy: -52.803
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: 4
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -673.055880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.508061 (E_RNA)
where:
Base-Base interactions energy: -465.260
where: short stacking energy: -197.778
Base-Backbone interact. energy: -0.932
local terms energy: -207.315883
where:
bonds (distance) C4'-P energy: -40.268
bonds (distance) P-C4' energy: -44.577
flat angles C4'-P-C4' energy: -36.219
flat angles P-C4'-P energy: -29.074
tors. eta vs tors. theta energy: -57.178
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -659.592381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.592381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.974942 (E_RNA)
where:
Base-Base interactions energy: -456.951
where: short stacking energy: -193.847
Base-Backbone interact. energy: -2.387
local terms energy: -200.637363
where:
bonds (distance) C4'-P energy: -38.732
bonds (distance) P-C4' energy: -39.792
flat angles C4'-P-C4' energy: -36.535
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -57.848
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: 6
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -642.850042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.850042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.662013 (E_RNA)
where:
Base-Base interactions energy: -461.268
where: short stacking energy: -184.638
Base-Backbone interact. energy: 2.794
local terms energy: -185.187714
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -38.422
flat angles C4'-P-C4' energy: -43.089
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -57.637
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: 10
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -616.994350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.994350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.908928 (E_RNA)
where:
Base-Base interactions energy: -431.022
where: short stacking energy: -176.157
Base-Backbone interact. energy: -0.354
local terms energy: -186.532336
where:
bonds (distance) C4'-P energy: -39.805
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -40.981
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -53.889
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: 8, replica: 8
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -615.695757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.920888 (E_RNA)
where:
Base-Base interactions energy: -423.088
where: short stacking energy: -171.359
Base-Backbone interact. energy: 0.544
local terms energy: -194.376776
where:
bonds (distance) C4'-P energy: -40.794
bonds (distance) P-C4' energy: -42.499
flat angles C4'-P-C4' energy: -35.342
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -48.984
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: 1
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -577.592431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.036768 (E_RNA)
where:
Base-Base interactions energy: -399.612
where: short stacking energy: -155.746
Base-Backbone interact. energy: 0.520
local terms energy: -179.944733
where:
bonds (distance) C4'-P energy: -39.032
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -37.143
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -51.717
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -568.443351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.264186 (E_RNA)
where:
Base-Base interactions energy: -396.855
where: short stacking energy: -153.277
Base-Backbone interact. energy: -1.482
local terms energy: -170.927527
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -34.824
flat angles C4'-P-C4' energy: -38.912
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -50.283
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: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -696.955196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.955196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.679061 (E_RNA)
where:
Base-Base interactions energy: -480.197
where: short stacking energy: -192.926
Base-Backbone interact. energy: -0.564
local terms energy: -216.918021
where:
bonds (distance) C4'-P energy: -42.273
bonds (distance) P-C4' energy: -35.552
flat angles C4'-P-C4' energy: -45.327
flat angles P-C4'-P energy: -36.088
tors. eta vs tors. theta energy: -57.678
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -695.719723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.719723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.785189 (E_RNA)
where:
Base-Base interactions energy: -490.910
where: short stacking energy: -191.465
Base-Backbone interact. energy: 0.264
local terms energy: -205.139594
where:
bonds (distance) C4'-P energy: -41.628
bonds (distance) P-C4' energy: -40.678
flat angles C4'-P-C4' energy: -43.108
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -53.674
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: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -685.511527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.511527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.907052 (E_RNA)
where:
Base-Base interactions energy: -471.167
where: short stacking energy: -173.885
Base-Backbone interact. energy: -0.736
local terms energy: -214.004052
where:
bonds (distance) C4'-P energy: -40.902
bonds (distance) P-C4' energy: -40.981
flat angles C4'-P-C4' energy: -46.310
flat angles P-C4'-P energy: -30.601
tors. eta vs tors. theta energy: -55.209
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: 4, replica: 4
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -652.658893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.658893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.043176 (E_RNA)
where:
Base-Base interactions energy: -455.476
where: short stacking energy: -183.592
Base-Backbone interact. energy: -0.614
local terms energy: -196.952360
where:
bonds (distance) C4'-P energy: -35.198
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -40.643
flat angles P-C4'-P energy: -30.348
tors. eta vs tors. theta energy: -58.425
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -660.032219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.570843 (E_RNA)
where:
Base-Base interactions energy: -453.970
where: short stacking energy: -191.406
Base-Backbone interact. energy: -0.140
local terms energy: -206.460602
where:
bonds (distance) C4'-P energy: -36.847
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -44.378
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -62.768
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -635.782907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.782907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.498387 (E_RNA)
where:
Base-Base interactions energy: -441.235
where: short stacking energy: -180.995
Base-Backbone interact. energy: -0.676
local terms energy: -194.588107
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -36.685
flat angles C4'-P-C4' energy: -39.598
flat angles P-C4'-P energy: -32.508
tors. eta vs tors. theta energy: -59.404
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: 8
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -602.959496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.959496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.964003 (E_RNA)
where:
Base-Base interactions energy: -416.711
where: short stacking energy: -169.163
Base-Backbone interact. energy: -0.229
local terms energy: -187.024503
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -43.049
flat angles P-C4'-P energy: -30.160
tors. eta vs tors. theta energy: -49.993
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -588.562214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.978543 (E_RNA)
where:
Base-Base interactions energy: -423.922
where: short stacking energy: -159.708
Base-Backbone interact. energy: 4.119
local terms energy: -170.176508
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -36.512
flat angles C4'-P-C4' energy: -35.498
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -46.336
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: 9, replica: 9
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -568.091237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.091237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.609973 (E_RNA)
where:
Base-Base interactions energy: -402.461
where: short stacking energy: -162.805
Base-Backbone interact. energy: 1.692
local terms energy: -167.841271
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -37.352
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -45.192
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: 10, replica: 1
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -579.552533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.552533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.873300 (E_RNA)
where:
Base-Base interactions energy: -402.480
where: short stacking energy: -163.885
Base-Backbone interact. energy: -0.128
local terms energy: -178.265293
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -57.867
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: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -689.438566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.438566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.700958 (E_RNA)
where:
Base-Base interactions energy: -462.644
where: short stacking energy: -202.083
Base-Backbone interact. energy: -0.552
local terms energy: -226.505156
where:
bonds (distance) C4'-P energy: -42.019
bonds (distance) P-C4' energy: -44.096
flat angles C4'-P-C4' energy: -46.537
flat angles P-C4'-P energy: -31.660
tors. eta vs tors. theta energy: -62.193
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: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -693.150428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.150428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.678702 (E_RNA)
where:
Base-Base interactions energy: -469.028
where: short stacking energy: -193.256
Base-Backbone interact. energy: -0.673
local terms energy: -223.978017
where:
bonds (distance) C4'-P energy: -41.859
bonds (distance) P-C4' energy: -44.812
flat angles C4'-P-C4' energy: -46.297
flat angles P-C4'-P energy: -29.187
tors. eta vs tors. theta energy: -61.823
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: 2
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -675.570483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.245664 (E_RNA)
where:
Base-Base interactions energy: -489.029
where: short stacking energy: -194.920
Base-Backbone interact. energy: -0.596
local terms energy: -186.620853
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -28.915
tors. eta vs tors. theta energy: -57.051
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -664.321846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.906365 (E_RNA)
where:
Base-Base interactions energy: -458.399
where: short stacking energy: -201.228
Base-Backbone interact. energy: -0.182
local terms energy: -206.325109
where:
bonds (distance) C4'-P energy: -38.035
bonds (distance) P-C4' energy: -38.977
flat angles C4'-P-C4' energy: -39.499
flat angles P-C4'-P energy: -29.591
tors. eta vs tors. theta energy: -60.222
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: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -635.666309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.666309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.421778 (E_RNA)
where:
Base-Base interactions energy: -437.202
where: short stacking energy: -180.711
Base-Backbone interact. energy: -0.339
local terms energy: -198.880251
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -43.382
flat angles P-C4'-P energy: -30.958
tors. eta vs tors. theta energy: -57.593
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -635.534832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.534832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.188036 (E_RNA)
where:
Base-Base interactions energy: -424.361
where: short stacking energy: -180.911
Base-Backbone interact. energy: 0.458
local terms energy: -212.284948
where:
bonds (distance) C4'-P energy: -38.520
bonds (distance) P-C4' energy: -35.988
flat angles C4'-P-C4' energy: -48.045
flat angles P-C4'-P energy: -32.793
tors. eta vs tors. theta energy: -56.939
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -609.055750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.977865 (E_RNA)
where:
Base-Base interactions energy: -427.093
where: short stacking energy: -172.713
Base-Backbone interact. energy: -0.445
local terms energy: -182.440142
where:
bonds (distance) C4'-P energy: -33.448
bonds (distance) P-C4' energy: -38.849
flat angles C4'-P-C4' energy: -40.563
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -48.563
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: 8, replica: 9
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -571.492636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.492636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.229153 (E_RNA)
where:
Base-Base interactions energy: -408.866
where: short stacking energy: -159.071
Base-Backbone interact. energy: 4.634
local terms energy: -169.997619
where:
bonds (distance) C4'-P energy: -35.850
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -48.623
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: 9, replica: 10
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -591.463989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.463989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.122451 (E_RNA)
where:
Base-Base interactions energy: -421.582
where: short stacking energy: -175.450
Base-Backbone interact. energy: 1.336
local terms energy: -171.876805
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -50.050
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -601.323328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.323328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.844075 (E_RNA)
where:
Base-Base interactions energy: -420.756
where: short stacking energy: -169.397
Base-Backbone interact. energy: -0.544
local terms energy: -180.544324
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -34.991
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -30.268
tors. eta vs tors. theta energy: -55.681
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: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -714.317659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.317659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.574980 (E_RNA)
where:
Base-Base interactions energy: -491.715
where: short stacking energy: -197.287
Base-Backbone interact. energy: -0.315
local terms energy: -222.545526
where:
bonds (distance) C4'-P energy: -38.317
bonds (distance) P-C4' energy: -40.402
flat angles C4'-P-C4' energy: -46.559
flat angles P-C4'-P energy: -31.462
tors. eta vs tors. theta energy: -65.806
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: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -679.633479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.633479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.395068 (E_RNA)
where:
Base-Base interactions energy: -475.786
where: short stacking energy: -193.181
Base-Backbone interact. energy: -1.212
local terms energy: -204.396576
where:
bonds (distance) C4'-P energy: -42.599
bonds (distance) P-C4' energy: -44.276
flat angles C4'-P-C4' energy: -38.456
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -55.179
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: 3, replica: 2
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -694.151541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.151541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.660576 (E_RNA)
where:
Base-Base interactions energy: -478.794
where: short stacking energy: -191.623
Base-Backbone interact. energy: -0.474
local terms energy: -215.392404
where:
bonds (distance) C4'-P energy: -43.358
bonds (distance) P-C4' energy: -41.710
flat angles C4'-P-C4' energy: -42.074
flat angles P-C4'-P energy: -31.746
tors. eta vs tors. theta energy: -56.505
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -659.656225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.751346 (E_RNA)
where:
Base-Base interactions energy: -449.528
where: short stacking energy: -196.410
Base-Backbone interact. energy: 0.078
local terms energy: -211.301904
where:
bonds (distance) C4'-P energy: -40.983
bonds (distance) P-C4' energy: -40.203
flat angles C4'-P-C4' energy: -43.432
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -58.439
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -635.719375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.719375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.156489 (E_RNA)
where:
Base-Base interactions energy: -432.250
where: short stacking energy: -180.635
Base-Backbone interact. energy: -0.194
local terms energy: -203.712847
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -45.963
flat angles C4'-P-C4' energy: -40.933
flat angles P-C4'-P energy: -29.834
tors. eta vs tors. theta energy: -57.032
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -638.251408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.251408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.944809 (E_RNA)
where:
Base-Base interactions energy: -442.576
where: short stacking energy: -164.423
Base-Backbone interact. energy: -0.462
local terms energy: -195.906982
where:
bonds (distance) C4'-P energy: -35.802
bonds (distance) P-C4' energy: -41.040
flat angles C4'-P-C4' energy: -40.934
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -53.151
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: 8
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -606.896547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.896547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.398152 (E_RNA)
where:
Base-Base interactions energy: -409.330
where: short stacking energy: -165.748
Base-Backbone interact. energy: -2.024
local terms energy: -196.044194
where:
bonds (distance) C4'-P energy: -31.892
bonds (distance) P-C4' energy: -38.479
flat angles C4'-P-C4' energy: -41.053
flat angles P-C4'-P energy: -31.007
tors. eta vs tors. theta energy: -53.612
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: 9
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -579.684303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.460935 (E_RNA)
where:
Base-Base interactions energy: -398.737
where: short stacking energy: -158.124
Base-Backbone interact. energy: -0.566
local terms energy: -181.158733
where:
bonds (distance) C4'-P energy: -40.567
bonds (distance) P-C4' energy: -35.747
flat angles C4'-P-C4' energy: -34.425
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -46.269
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: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -574.141975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.709985 (E_RNA)
where:
Base-Base interactions energy: -427.555
where: short stacking energy: -166.265
Base-Backbone interact. energy: -0.514
local terms energy: -146.641859
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -39.627
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: 1
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -569.361540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.361540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.642213 (E_RNA)
where:
Base-Base interactions energy: -419.914
where: short stacking energy: -155.514
Base-Backbone interact. energy: -0.057
local terms energy: -150.671817
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -22.780
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -50.736
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: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -715.148539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.148539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.587173 (E_RNA)
where:
Base-Base interactions energy: -500.365
where: short stacking energy: -197.986
Base-Backbone interact. energy: -0.988
local terms energy: -214.233777
where:
bonds (distance) C4'-P energy: -38.032
bonds (distance) P-C4' energy: -39.035
flat angles C4'-P-C4' energy: -45.493
flat angles P-C4'-P energy: -34.329
tors. eta vs tors. theta energy: -57.345
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -674.202823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.202823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.426758 (E_RNA)
where:
Base-Base interactions energy: -456.239
where: short stacking energy: -187.682
Base-Backbone interact. energy: -1.863
local terms energy: -217.325141
where:
bonds (distance) C4'-P energy: -38.610
bonds (distance) P-C4' energy: -41.102
flat angles C4'-P-C4' energy: -49.646
flat angles P-C4'-P energy: -29.098
tors. eta vs tors. theta energy: -58.870
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. 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: -678.216083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.216083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.851502 (E_RNA)
where:
Base-Base interactions energy: -482.274
where: short stacking energy: -190.045
Base-Backbone interact. energy: -0.205
local terms energy: -196.372532
where:
bonds (distance) C4'-P energy: -40.544
bonds (distance) P-C4' energy: -35.652
flat angles C4'-P-C4' energy: -38.096
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -56.376
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -673.936753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.936753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.174804 (E_RNA)
where:
Base-Base interactions energy: -475.529
where: short stacking energy: -180.670
Base-Backbone interact. energy: 0.465
local terms energy: -199.111013
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -34.000
flat angles C4'-P-C4' energy: -49.216
flat angles P-C4'-P energy: -28.274
tors. eta vs tors. theta energy: -60.227
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: 301
Temperature: 1.100000
Total energy: -646.876590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.876590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.798237 (E_RNA)
where:
Base-Base interactions energy: -454.423
where: short stacking energy: -188.076
Base-Backbone interact. energy: 0.117
local terms energy: -193.492419
where:
bonds (distance) C4'-P energy: -33.881
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -40.361
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -58.758
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: 6, replica: 8
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -620.290786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.290786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.947744 (E_RNA)
where:
Base-Base interactions energy: -430.428
where: short stacking energy: -173.053
Base-Backbone interact. energy: 0.779
local terms energy: -191.299176
where:
bonds (distance) C4'-P energy: -37.312
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -45.839
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -52.588
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: 6
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -618.604325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.604325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.884468 (E_RNA)
where:
Base-Base interactions energy: -425.513
where: short stacking energy: -173.704
Base-Backbone interact. energy: 0.898
local terms energy: -195.270425
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -39.360
flat angles C4'-P-C4' energy: -43.227
flat angles P-C4'-P energy: -29.997
tors. eta vs tors. theta energy: -56.658
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -591.472312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.472312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.740850 (E_RNA)
where:
Base-Base interactions energy: -422.927
where: short stacking energy: -160.911
Base-Backbone interact. energy: -1.264
local terms energy: -167.550699
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -35.793
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -48.154
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: 10
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -608.997638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.997638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.912920 (E_RNA)
where:
Base-Base interactions energy: -430.835
where: short stacking energy: -172.674
Base-Backbone interact. energy: 1.422
local terms energy: -180.499665
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -36.873
flat angles C4'-P-C4' energy: -40.633
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -48.558
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -558.962419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.363540 (E_RNA)
where:
Base-Base interactions energy: -375.639
where: short stacking energy: -148.350
Base-Backbone interact. energy: -0.110
local terms energy: -184.614258
where:
bonds (distance) C4'-P energy: -37.209
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -39.127
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -51.332
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -706.113400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.113400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.697958 (E_RNA)
where:
Base-Base interactions energy: -501.672
where: short stacking energy: -201.756
Base-Backbone interact. energy: -0.259
local terms energy: -204.767129
where:
bonds (distance) C4'-P energy: -35.774
bonds (distance) P-C4' energy: -45.901
flat angles C4'-P-C4' energy: -37.105
flat angles P-C4'-P energy: -24.403
tors. eta vs tors. theta energy: -61.585
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -674.299676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.299676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.452146 (E_RNA)
where:
Base-Base interactions energy: -481.477
where: short stacking energy: -200.553
Base-Backbone interact. energy: -0.268
local terms energy: -192.707652
where:
bonds (distance) C4'-P energy: -38.099
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -39.397
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -57.528
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -668.568923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.568923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.763260 (E_RNA)
where:
Base-Base interactions energy: -464.847
where: short stacking energy: -195.302
Base-Backbone interact. energy: -2.015
local terms energy: -201.901918
where:
bonds (distance) C4'-P energy: -35.577
bonds (distance) P-C4' energy: -35.495
flat angles C4'-P-C4' energy: -44.839
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -59.795
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: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -656.769643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.769643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.394533 (E_RNA)
where:
Base-Base interactions energy: -453.327
where: short stacking energy: -183.589
Base-Backbone interact. energy: -0.443
local terms energy: -203.624340
where:
bonds (distance) C4'-P energy: -34.716
bonds (distance) P-C4' energy: -42.871
flat angles C4'-P-C4' energy: -42.692
flat angles P-C4'-P energy: -28.452
tors. eta vs tors. theta energy: -54.894
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: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -655.604383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.384721 (E_RNA)
where:
Base-Base interactions energy: -452.908
where: short stacking energy: -198.678
Base-Backbone interact. energy: -0.217
local terms energy: -203.259999
where:
bonds (distance) C4'-P energy: -38.342
bonds (distance) P-C4' energy: -39.005
flat angles C4'-P-C4' energy: -43.723
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -58.395
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: 6, replica: 8
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -623.957586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.957586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.713137 (E_RNA)
where:
Base-Base interactions energy: -443.198
where: short stacking energy: -175.201
Base-Backbone interact. energy: -0.154
local terms energy: -181.360628
where:
bonds (distance) C4'-P energy: -39.602
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -55.106
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -593.623710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.623710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.159464 (E_RNA)
where:
Base-Base interactions energy: -414.645
where: short stacking energy: -170.484
Base-Backbone interact. energy: 0.474
local terms energy: -179.988287
where:
bonds (distance) C4'-P energy: -41.983
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -36.010
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -590.784213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.784213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.117336 (E_RNA)
where:
Base-Base interactions energy: -415.223
where: short stacking energy: -169.129
Base-Backbone interact. energy: 0.963
local terms energy: -176.857360
where:
bonds (distance) C4'-P energy: -33.658
bonds (distance) P-C4' energy: -41.632
flat angles C4'-P-C4' energy: -38.080
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -42.612
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -591.635378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.635378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.453201 (E_RNA)
where:
Base-Base interactions energy: -417.878
where: short stacking energy: -163.742
Base-Backbone interact. energy: -1.654
local terms energy: -172.921446
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -33.695
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -48.283
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: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -560.173040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.865849 (E_RNA)
where:
Base-Base interactions energy: -389.483
where: short stacking energy: -138.628
Base-Backbone interact. energy: -0.552
local terms energy: -170.829995
where:
bonds (distance) C4'-P energy: -35.425
bonds (distance) P-C4' energy: -39.177
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -46.792
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: 1, replica: 5
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -707.669396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.669396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.070439 (E_RNA)
where:
Base-Base interactions energy: -494.803
where: short stacking energy: -201.770
Base-Backbone interact. energy: -0.280
local terms energy: -212.987321
where:
bonds (distance) C4'-P energy: -41.454
bonds (distance) P-C4' energy: -42.489
flat angles C4'-P-C4' energy: -42.971
flat angles P-C4'-P energy: -30.306
tors. eta vs tors. theta energy: -55.767
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: 2, replica: 2
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -692.232998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.232998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.529363 (E_RNA)
where:
Base-Base interactions energy: -474.012
where: short stacking energy: -191.629
Base-Backbone interact. energy: 2.156
local terms energy: -220.672853
where:
bonds (distance) C4'-P energy: -41.519
bonds (distance) P-C4' energy: -41.978
flat angles C4'-P-C4' energy: -49.095
flat angles P-C4'-P energy: -30.443
tors. eta vs tors. theta energy: -57.637
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -659.460814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.460814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.061805 (E_RNA)
where:
Base-Base interactions energy: -458.097
where: short stacking energy: -188.945
Base-Backbone interact. energy: -1.277
local terms energy: -200.688176
where:
bonds (distance) C4'-P energy: -36.187
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -43.025
flat angles P-C4'-P energy: -30.696
tors. eta vs tors. theta energy: -57.973
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -655.904687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.904687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.507965 (E_RNA)
where:
Base-Base interactions energy: -452.135
where: short stacking energy: -185.524
Base-Backbone interact. energy: -0.779
local terms energy: -203.594225
where:
bonds (distance) C4'-P energy: -36.557
bonds (distance) P-C4' energy: -37.911
flat angles C4'-P-C4' energy: -43.032
flat angles P-C4'-P energy: -31.213
tors. eta vs tors. theta energy: -54.881
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: 5, replica: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -643.196242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.453602 (E_RNA)
where:
Base-Base interactions energy: -451.956
where: short stacking energy: -171.044
Base-Backbone interact. energy: 0.012
local terms energy: -192.510504
where:
bonds (distance) C4'-P energy: -39.456
bonds (distance) P-C4' energy: -36.658
flat angles C4'-P-C4' energy: -39.063
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -54.411
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -605.720026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.720026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.854411 (E_RNA)
where:
Base-Base interactions energy: -419.771
where: short stacking energy: -168.910
Base-Backbone interact. energy: -0.220
local terms energy: -185.862976
where:
bonds (distance) C4'-P energy: -44.447
bonds (distance) P-C4' energy: -40.878
flat angles C4'-P-C4' energy: -39.464
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -43.573
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: 7, replica: 9
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -579.262439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.262439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.372807 (E_RNA)
where:
Base-Base interactions energy: -404.171
where: short stacking energy: -160.092
Base-Backbone interact. energy: -0.654
local terms energy: -175.548594
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -36.414
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -26.512
tors. eta vs tors. theta energy: -48.143
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: 8, replica: 6
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -601.431581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.431581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.657674 (E_RNA)
where:
Base-Base interactions energy: -416.569
where: short stacking energy: -159.355
Base-Backbone interact. energy: -0.422
local terms energy: -184.666318
where:
bonds (distance) C4'-P energy: -33.984
bonds (distance) P-C4' energy: -37.588
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -55.458
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: 1
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -569.954339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.954339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.791864 (E_RNA)
where:
Base-Base interactions energy: -386.600
where: short stacking energy: -155.932
Base-Backbone interact. energy: -0.482
local terms energy: -183.709896
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -36.412
flat angles C4'-P-C4' energy: -45.553
flat angles P-C4'-P energy: -30.936
tors. eta vs tors. theta energy: -42.533
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: 10, replica: 10
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -556.888985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.888985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.573680 (E_RNA)
where:
Base-Base interactions energy: -393.049
where: short stacking energy: -157.680
Base-Backbone interact. energy: 0.715
local terms energy: -165.239704
where:
bonds (distance) C4'-P energy: -34.170
bonds (distance) P-C4' energy: -23.478
flat angles C4'-P-C4' energy: -42.686
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -41.737
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -702.164781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.164781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.743803 (E_RNA)
where:
Base-Base interactions energy: -491.106
where: short stacking energy: -198.792
Base-Backbone interact. energy: -0.749
local terms energy: -210.889639
where:
bonds (distance) C4'-P energy: -37.791
bonds (distance) P-C4' energy: -42.312
flat angles C4'-P-C4' energy: -40.391
flat angles P-C4'-P energy: -29.317
tors. eta vs tors. theta energy: -61.079
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: 2, replica: 2
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -701.140866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.140866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.827656 (E_RNA)
where:
Base-Base interactions energy: -487.372
where: short stacking energy: -206.647
Base-Backbone interact. energy: -1.116
local terms energy: -213.340195
where:
bonds (distance) C4'-P energy: -36.237
bonds (distance) P-C4' energy: -41.109
flat angles C4'-P-C4' energy: -43.750
flat angles P-C4'-P energy: -31.746
tors. eta vs tors. theta energy: -60.498
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: 3, replica: 4
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -685.014991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.014991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.671702 (E_RNA)
where:
Base-Base interactions energy: -472.213
where: short stacking energy: -196.107
Base-Backbone interact. energy: -0.483
local terms energy: -212.976492
where:
bonds (distance) C4'-P energy: -45.504
bonds (distance) P-C4' energy: -31.862
flat angles C4'-P-C4' energy: -47.352
flat angles P-C4'-P energy: -27.013
tors. eta vs tors. theta energy: -61.245
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: 7
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -655.146599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.146599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.751050 (E_RNA)
where:
Base-Base interactions energy: -461.010
where: short stacking energy: -183.331
Base-Backbone interact. energy: -0.129
local terms energy: -194.612621
where:
bonds (distance) C4'-P energy: -30.611
bonds (distance) P-C4' energy: -38.754
flat angles C4'-P-C4' energy: -42.940
flat angles P-C4'-P energy: -29.752
tors. eta vs tors. theta energy: -52.556
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -640.592387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.944762 (E_RNA)
where:
Base-Base interactions energy: -435.466
where: short stacking energy: -194.337
Base-Backbone interact. energy: -0.237
local terms energy: -205.241346
where:
bonds (distance) C4'-P energy: -39.223
bonds (distance) P-C4' energy: -38.815
flat angles C4'-P-C4' energy: -45.596
flat angles P-C4'-P energy: -28.302
tors. eta vs tors. theta energy: -53.306
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -635.550716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.131750 (E_RNA)
where:
Base-Base interactions energy: -446.784
where: short stacking energy: -177.294
Base-Backbone interact. energy: 3.385
local terms energy: -192.732363
where:
bonds (distance) C4'-P energy: -36.158
bonds (distance) P-C4' energy: -38.616
flat angles C4'-P-C4' energy: -38.980
flat angles P-C4'-P energy: -24.787
tors. eta vs tors. theta energy: -54.191
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -624.405355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.405355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.437853 (E_RNA)
where:
Base-Base interactions energy: -430.170
where: short stacking energy: -181.983
Base-Backbone interact. energy: -0.481
local terms energy: -194.787343
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -39.710
flat angles C4'-P-C4' energy: -44.662
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -53.279
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: 8, replica: 9
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -611.429130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.415630 (E_RNA)
where:
Base-Base interactions energy: -423.704
where: short stacking energy: -168.012
Base-Backbone interact. energy: -0.117
local terms energy: -188.594233
where:
bonds (distance) C4'-P energy: -37.670
bonds (distance) P-C4' energy: -40.754
flat angles C4'-P-C4' energy: -43.291
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -51.038
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -610.601332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.601332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.140710 (E_RNA)
where:
Base-Base interactions energy: -421.583
where: short stacking energy: -187.659
Base-Backbone interact. energy: -0.200
local terms energy: -189.357213
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -40.452
flat angles C4'-P-C4' energy: -37.549
flat angles P-C4'-P energy: -29.599
tors. eta vs tors. theta energy: -54.651
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: 10, replica: 1
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -569.565219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.390093 (E_RNA)
where:
Base-Base interactions energy: -399.839
where: short stacking energy: -161.023
Base-Backbone interact. energy: -0.469
local terms energy: -170.081731
where:
bonds (distance) C4'-P energy: -34.521
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -39.792
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -48.725
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: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -699.729868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.729868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.280656 (E_RNA)
where:
Base-Base interactions energy: -483.397
where: short stacking energy: -191.916
Base-Backbone interact. energy: 2.216
local terms energy: -219.099325
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -44.354
flat angles C4'-P-C4' energy: -47.919
flat angles P-C4'-P energy: -31.633
tors. eta vs tors. theta energy: -53.450
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -692.051087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.051087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.471869 (E_RNA)
where:
Base-Base interactions energy: -462.688
where: short stacking energy: -200.569
Base-Backbone interact. energy: -0.592
local terms energy: -229.191599
where:
bonds (distance) C4'-P energy: -39.745
bonds (distance) P-C4' energy: -48.834
flat angles C4'-P-C4' energy: -50.136
flat angles P-C4'-P energy: -28.337
tors. eta vs tors. theta energy: -62.140
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: 3, replica: 4
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -669.369407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.087895 (E_RNA)
where:
Base-Base interactions energy: -459.377
where: short stacking energy: -199.906
Base-Backbone interact. energy: -0.511
local terms energy: -210.199894
where:
bonds (distance) C4'-P energy: -34.378
bonds (distance) P-C4' energy: -40.298
flat angles C4'-P-C4' energy: -44.207
flat angles P-C4'-P energy: -32.465
tors. eta vs tors. theta energy: -58.851
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -656.379625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.379625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.678583 (E_RNA)
where:
Base-Base interactions energy: -450.669
where: short stacking energy: -190.616
Base-Backbone interact. energy: -1.490
local terms energy: -205.519353
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -45.136
flat angles C4'-P-C4' energy: -47.855
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -60.402
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -624.997984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.162388 (E_RNA)
where:
Base-Base interactions energy: -430.704
where: short stacking energy: -167.324
Base-Backbone interact. energy: -0.773
local terms energy: -194.685704
where:
bonds (distance) C4'-P energy: -37.819
bonds (distance) P-C4' energy: -34.150
flat angles C4'-P-C4' energy: -44.828
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -635.152162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.152162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.645564 (E_RNA)
where:
Base-Base interactions energy: -446.473
where: short stacking energy: -185.800
Base-Backbone interact. energy: -0.608
local terms energy: -188.564354
where:
bonds (distance) C4'-P energy: -32.635
bonds (distance) P-C4' energy: -35.168
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -31.098
tors. eta vs tors. theta energy: -57.311
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: 3
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -649.856609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.856609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.906415 (E_RNA)
where:
Base-Base interactions energy: -455.540
where: short stacking energy: -189.336
Base-Backbone interact. energy: 0.232
local terms energy: -195.598317
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -34.445
flat angles C4'-P-C4' energy: -37.462
flat angles P-C4'-P energy: -32.231
tors. eta vs tors. theta energy: -61.475
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: 8, replica: 10
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -602.163659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.163659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.447182 (E_RNA)
where:
Base-Base interactions energy: -419.260
where: short stacking energy: -165.125
Base-Backbone interact. energy: -0.257
local terms energy: -182.930068
where:
bonds (distance) C4'-P energy: -33.322
bonds (distance) P-C4' energy: -37.539
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -29.053
tors. eta vs tors. theta energy: -49.550
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: 9, replica: 9
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -591.487407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.487407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.977498 (E_RNA)
where:
Base-Base interactions energy: -400.348
where: short stacking energy: -156.631
Base-Backbone interact. energy: 0.967
local terms energy: -192.595569
where:
bonds (distance) C4'-P energy: -36.448
bonds (distance) P-C4' energy: -41.636
flat angles C4'-P-C4' energy: -43.067
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -45.075
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: 1
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -601.160179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.160179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.462589 (E_RNA)
where:
Base-Base interactions energy: -422.073
where: short stacking energy: -169.181
Base-Backbone interact. energy: -1.093
local terms energy: -179.296196
where:
bonds (distance) C4'-P energy: -30.902
bonds (distance) P-C4' energy: -37.312
flat angles C4'-P-C4' energy: -38.604
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -49.874
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: 1, replica: 2
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -706.533737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.533737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.152346 (E_RNA)
where:
Base-Base interactions energy: -481.517
where: short stacking energy: -192.841
Base-Backbone interact. energy: -0.652
local terms energy: -224.983322
where:
bonds (distance) C4'-P energy: -37.827
bonds (distance) P-C4' energy: -45.604
flat angles C4'-P-C4' energy: -51.002
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -60.923
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -702.127353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.838028 (E_RNA)
where:
Base-Base interactions energy: -478.977
where: short stacking energy: -198.021
Base-Backbone interact. energy: -0.405
local terms energy: -223.455528
where:
bonds (distance) C4'-P energy: -39.917
bonds (distance) P-C4' energy: -44.574
flat angles C4'-P-C4' energy: -45.638
flat angles P-C4'-P energy: -32.327
tors. eta vs tors. theta energy: -60.999
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -668.845730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.845730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.992800 (E_RNA)
where:
Base-Base interactions energy: -459.792
where: short stacking energy: -189.721
Base-Backbone interact. energy: -0.297
local terms energy: -209.904059
where:
bonds (distance) C4'-P energy: -41.080
bonds (distance) P-C4' energy: -38.834
flat angles C4'-P-C4' energy: -40.935
flat angles P-C4'-P energy: -32.414
tors. eta vs tors. theta energy: -56.641
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: 4, replica: 7
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -648.860404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.860404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.746257 (E_RNA)
where:
Base-Base interactions energy: -472.426
where: short stacking energy: -194.694
Base-Backbone interact. energy: -0.620
local terms energy: -176.699838
where:
bonds (distance) C4'-P energy: -20.453
bonds (distance) P-C4' energy: -36.344
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -59.031
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -640.890941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.112357 (E_RNA)
where:
Base-Base interactions energy: -456.798
where: short stacking energy: -187.098
Base-Backbone interact. energy: 1.947
local terms energy: -186.261690
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -43.056
flat angles C4'-P-C4' energy: -36.891
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -53.818
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: 6, replica: 8
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -610.904994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.904994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.407831 (E_RNA)
where:
Base-Base interactions energy: -424.372
where: short stacking energy: -168.571
Base-Backbone interact. energy: 1.879
local terms energy: -189.914676
where:
bonds (distance) C4'-P energy: -32.202
bonds (distance) P-C4' energy: -38.765
flat angles C4'-P-C4' energy: -41.097
flat angles P-C4'-P energy: -26.346
tors. eta vs tors. theta energy: -51.505
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: 7, replica: 3
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -622.374830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.374830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.621090 (E_RNA)
where:
Base-Base interactions energy: -453.318
where: short stacking energy: -185.345
Base-Backbone interact. energy: 0.345
local terms energy: -169.648756
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -35.197
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -51.851
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: 306
Temperature: 1.250000
Total energy: -585.826774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.826774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.710651 (E_RNA)
where:
Base-Base interactions energy: -423.492
where: short stacking energy: -173.593
Base-Backbone interact. energy: -0.492
local terms energy: -162.726916
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -40.854
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -48.338
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: 9, replica: 1
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -593.011260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.011260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.154058 (E_RNA)
where:
Base-Base interactions energy: -422.320
where: short stacking energy: -172.785
Base-Backbone interact. energy: -0.164
local terms energy: -171.670590
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -34.344
flat angles C4'-P-C4' energy: -38.684
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -48.954
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: 10, replica: 9
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -562.627712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.627712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.238397 (E_RNA)
where:
Base-Base interactions energy: -398.900
where: short stacking energy: -166.554
Base-Backbone interact. energy: 2.272
local terms energy: -166.610114
where:
bonds (distance) C4'-P energy: -34.681
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -41.650
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -50.471
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: 1, replica: 2
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -707.478530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.478530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.708141 (E_RNA)
where:
Base-Base interactions energy: -490.517
where: short stacking energy: -196.254
Base-Backbone interact. energy: -0.348
local terms energy: -217.843289
where:
bonds (distance) C4'-P energy: -39.999
bonds (distance) P-C4' energy: -46.862
flat angles C4'-P-C4' energy: -42.280
flat angles P-C4'-P energy: -27.427
tors. eta vs tors. theta energy: -61.275
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -699.628697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.628697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.176647 (E_RNA)
where:
Base-Base interactions energy: -486.368
where: short stacking energy: -195.318
Base-Backbone interact. energy: 1.633
local terms energy: -215.442006
where:
bonds (distance) C4'-P energy: -41.615
bonds (distance) P-C4' energy: -43.848
flat angles C4'-P-C4' energy: -42.419
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -58.284
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: 3, replica: 4
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -662.254691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.254691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.572672 (E_RNA)
where:
Base-Base interactions energy: -445.615
where: short stacking energy: -182.418
Base-Backbone interact. energy: 0.989
local terms energy: -217.946117
where:
bonds (distance) C4'-P energy: -40.097
bonds (distance) P-C4' energy: -44.865
flat angles C4'-P-C4' energy: -45.249
flat angles P-C4'-P energy: -28.456
tors. eta vs tors. theta energy: -59.279
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -668.656396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.656396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.266884 (E_RNA)
where:
Base-Base interactions energy: -458.612
where: short stacking energy: -189.486
Base-Backbone interact. energy: 0.987
local terms energy: -211.642070
where:
bonds (distance) C4'-P energy: -34.717
bonds (distance) P-C4' energy: -40.538
flat angles C4'-P-C4' energy: -45.520
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -59.449
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: 5, replica: 6
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -657.727524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.335027 (E_RNA)
where:
Base-Base interactions energy: -455.103
where: short stacking energy: -201.046
Base-Backbone interact. energy: -0.024
local terms energy: -205.208532
where:
bonds (distance) C4'-P energy: -35.246
bonds (distance) P-C4' energy: -37.827
flat angles C4'-P-C4' energy: -44.980
flat angles P-C4'-P energy: -30.140
tors. eta vs tors. theta energy: -57.015
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: 6, replica: 3
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -633.442676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.442676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.572662 (E_RNA)
where:
Base-Base interactions energy: -445.748
where: short stacking energy: -168.639
Base-Backbone interact. energy: -0.368
local terms energy: -187.456321
where:
bonds (distance) C4'-P energy: -42.221
bonds (distance) P-C4' energy: -33.058
flat angles C4'-P-C4' energy: -40.272
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -52.215
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: 7, replica: 8
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -616.043138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.043138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.650018 (E_RNA)
where:
Base-Base interactions energy: -433.276
where: short stacking energy: -169.815
Base-Backbone interact. energy: -0.521
local terms energy: -182.853568
where:
bonds (distance) C4'-P energy: -38.639
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -39.557
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -48.495
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: 10
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -580.843298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.843298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.343519 (E_RNA)
where:
Base-Base interactions energy: -398.365
where: short stacking energy: -167.151
Base-Backbone interact. energy: -0.287
local terms energy: -182.691005
where:
bonds (distance) C4'-P energy: -33.811
bonds (distance) P-C4' energy: -33.561
flat angles C4'-P-C4' energy: -41.976
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -557.363698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.587371 (E_RNA)
where:
Base-Base interactions energy: -403.470
where: short stacking energy: -154.940
Base-Backbone interact. energy: 3.204
local terms energy: -159.320872
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -35.225
flat angles P-C4'-P energy: -32.714
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -553.152955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.152955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.402758 (E_RNA)
where:
Base-Base interactions energy: -374.612
where: short stacking energy: -147.211
Base-Backbone interact. energy: 0.066
local terms energy: -179.856398
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -38.155
flat angles C4'-P-C4' energy: -39.412
flat angles P-C4'-P energy: -31.664
tors. eta vs tors. theta energy: -38.645
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -697.948360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.948360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.892086 (E_RNA)
where:
Base-Base interactions energy: -485.226
where: short stacking energy: -198.623
Base-Backbone interact. energy: -3.775
local terms energy: -209.890799
where:
bonds (distance) C4'-P energy: -39.704
bonds (distance) P-C4' energy: -38.252
flat angles C4'-P-C4' energy: -45.398
flat angles P-C4'-P energy: -33.445
tors. eta vs tors. theta energy: -53.092
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: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -708.158676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.158676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.417296 (E_RNA)
where:
Base-Base interactions energy: -493.792
where: short stacking energy: -192.366
Base-Backbone interact. energy: -0.254
local terms energy: -214.371178
where:
bonds (distance) C4'-P energy: -42.106
bonds (distance) P-C4' energy: -35.350
flat angles C4'-P-C4' energy: -50.382
flat angles P-C4'-P energy: -29.151
tors. eta vs tors. theta energy: -57.382
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: 3, replica: 4
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -666.736017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.736017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.212790 (E_RNA)
where:
Base-Base interactions energy: -461.020
where: short stacking energy: -179.430
Base-Backbone interact. energy: -1.254
local terms energy: -204.939186
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -43.592
flat angles C4'-P-C4' energy: -39.078
flat angles P-C4'-P energy: -27.838
tors. eta vs tors. theta energy: -62.065
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: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -651.820168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.328705 (E_RNA)
where:
Base-Base interactions energy: -445.698
where: short stacking energy: -180.511
Base-Backbone interact. energy: -0.234
local terms energy: -206.396907
where:
bonds (distance) C4'-P energy: -34.345
bonds (distance) P-C4' energy: -39.029
flat angles C4'-P-C4' energy: -44.822
flat angles P-C4'-P energy: -31.822
tors. eta vs tors. theta energy: -56.379
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -653.838730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.838730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.166677 (E_RNA)
where:
Base-Base interactions energy: -468.630
where: short stacking energy: -176.502
Base-Backbone interact. energy: -0.332
local terms energy: -185.204136
where:
bonds (distance) C4'-P energy: -40.079
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -55.938
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: 6
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -637.039464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.039464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.562404 (E_RNA)
where:
Base-Base interactions energy: -431.055
where: short stacking energy: -176.998
Base-Backbone interact. energy: -1.529
local terms energy: -204.977925
where:
bonds (distance) C4'-P energy: -37.940
bonds (distance) P-C4' energy: -40.849
flat angles C4'-P-C4' energy: -36.540
flat angles P-C4'-P energy: -31.324
tors. eta vs tors. theta energy: -58.325
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: 8
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -606.516169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.516169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.924123 (E_RNA)
where:
Base-Base interactions energy: -427.539
where: short stacking energy: -176.882
Base-Backbone interact. energy: 0.582
local terms energy: -182.967584
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -37.841
flat angles C4'-P-C4' energy: -46.055
flat angles P-C4'-P energy: -27.408
tors. eta vs tors. theta energy: -51.040
Dist. restrs. and SS energy: 3.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -585.703142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.261422 (E_RNA)
where:
Base-Base interactions energy: -399.244
where: short stacking energy: -161.030
Base-Backbone interact. energy: -1.219
local terms energy: -185.798343
where:
bonds (distance) C4'-P energy: -43.050
bonds (distance) P-C4' energy: -34.621
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -37.880
tors. eta vs tors. theta energy: -44.195
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -589.071958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.071958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.549390 (E_RNA)
where:
Base-Base interactions energy: -423.878
where: short stacking energy: -158.780
Base-Backbone interact. energy: -0.253
local terms energy: -165.418745
where:
bonds (distance) C4'-P energy: -39.413
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -44.579
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: 10, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -577.693929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.693929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.917087 (E_RNA)
where:
Base-Base interactions energy: -408.331
where: short stacking energy: -161.845
Base-Backbone interact. energy: 1.600
local terms energy: -172.186344
where:
bonds (distance) C4'-P energy: -38.589
bonds (distance) P-C4' energy: -32.948
flat angles C4'-P-C4' energy: -36.790
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -49.884
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -703.600399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.600399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.776712 (E_RNA)
where:
Base-Base interactions energy: -486.182
where: short stacking energy: -197.822
Base-Backbone interact. energy: -1.046
local terms energy: -216.548844
where:
bonds (distance) C4'-P energy: -40.655
bonds (distance) P-C4' energy: -40.350
flat angles C4'-P-C4' energy: -48.485
flat angles P-C4'-P energy: -28.057
tors. eta vs tors. theta energy: -59.001
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: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -698.020866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.020866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.305823 (E_RNA)
where:
Base-Base interactions energy: -489.918
where: short stacking energy: -192.629
Base-Backbone interact. energy: -0.772
local terms energy: -207.616132
where:
bonds (distance) C4'-P energy: -33.939
bonds (distance) P-C4' energy: -42.009
flat angles C4'-P-C4' energy: -42.895
flat angles P-C4'-P energy: -28.704
tors. eta vs tors. theta energy: -60.069
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: 4
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -662.052852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.408508 (E_RNA)
where:
Base-Base interactions energy: -465.256
where: short stacking energy: -178.109
Base-Backbone interact. energy: -0.951
local terms energy: -196.201523
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -38.107
flat angles C4'-P-C4' energy: -39.779
flat angles P-C4'-P energy: -33.453
tors. eta vs tors. theta energy: -52.482
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: 3
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -666.006540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.865252 (E_RNA)
where:
Base-Base interactions energy: -468.999
where: short stacking energy: -176.886
Base-Backbone interact. energy: 0.859
local terms energy: -198.725419
where:
bonds (distance) C4'-P energy: -34.598
bonds (distance) P-C4' energy: -37.998
flat angles C4'-P-C4' energy: -43.876
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -57.381
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: 5, replica: 7
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -633.543791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.543791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.369221 (E_RNA)
where:
Base-Base interactions energy: -430.417
where: short stacking energy: -179.416
Base-Backbone interact. energy: -0.286
local terms energy: -203.666836
where:
bonds (distance) C4'-P energy: -36.061
bonds (distance) P-C4' energy: -39.962
flat angles C4'-P-C4' energy: -40.964
flat angles P-C4'-P energy: -27.037
tors. eta vs tors. theta energy: -59.642
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -623.571525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.047700 (E_RNA)
where:
Base-Base interactions energy: -431.474
where: short stacking energy: -175.830
Base-Backbone interact. energy: -1.117
local terms energy: -191.456961
where:
bonds (distance) C4'-P energy: -33.516
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -44.702
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -55.404
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: 7, replica: 8
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -580.408558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.408558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.804795 (E_RNA)
where:
Base-Base interactions energy: -405.144
where: short stacking energy: -166.373
Base-Backbone interact. energy: -0.864
local terms energy: -175.796223
where:
bonds (distance) C4'-P energy: -35.729
bonds (distance) P-C4' energy: -39.646
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -617.056758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.056758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.317258 (E_RNA)
where:
Base-Base interactions energy: -430.534
where: short stacking energy: -185.718
Base-Backbone interact. energy: -2.063
local terms energy: -185.720400
where:
bonds (distance) C4'-P energy: -29.772
bonds (distance) P-C4' energy: -37.993
flat angles C4'-P-C4' energy: -41.829
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -59.356
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -568.163109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.163109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.641140 (E_RNA)
where:
Base-Base interactions energy: -396.610
where: short stacking energy: -155.096
Base-Backbone interact. energy: 0.240
local terms energy: -172.270270
where:
bonds (distance) C4'-P energy: -40.279
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -47.505
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: 10, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -580.619821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.619821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.141506 (E_RNA)
where:
Base-Base interactions energy: -399.756
where: short stacking energy: -164.306
Base-Backbone interact. energy: -0.825
local terms energy: -180.560543
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -38.358
flat angles P-C4'-P energy: -30.844
tors. eta vs tors. theta energy: -53.375
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: 2
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -708.694772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.694772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.949301 (E_RNA)
where:
Base-Base interactions energy: -495.644
where: short stacking energy: -183.393
Base-Backbone interact. energy: -0.632
local terms energy: -212.673337
where:
bonds (distance) C4'-P energy: -40.419
bonds (distance) P-C4' energy: -46.132
flat angles C4'-P-C4' energy: -42.795
flat angles P-C4'-P energy: -30.061
tors. eta vs tors. theta energy: -53.266
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: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -692.129279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.129279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.477993 (E_RNA)
where:
Base-Base interactions energy: -478.314
where: short stacking energy: -195.477
Base-Backbone interact. energy: 0.062
local terms energy: -214.225794
where:
bonds (distance) C4'-P energy: -41.042
bonds (distance) P-C4' energy: -39.483
flat angles C4'-P-C4' energy: -42.550
flat angles P-C4'-P energy: -33.921
tors. eta vs tors. theta energy: -57.229
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -663.361134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.361134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.697445 (E_RNA)
where:
Base-Base interactions energy: -467.163
where: short stacking energy: -177.778
Base-Backbone interact. energy: -1.002
local terms energy: -195.532855
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -40.377
flat angles C4'-P-C4' energy: -41.432
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -58.265
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -671.156736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.156736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.437774 (E_RNA)
where:
Base-Base interactions energy: -459.375
where: short stacking energy: -189.492
Base-Backbone interact. energy: 1.665
local terms energy: -213.727822
where:
bonds (distance) C4'-P energy: -43.549
bonds (distance) P-C4' energy: -36.438
flat angles C4'-P-C4' energy: -44.831
flat angles P-C4'-P energy: -30.080
tors. eta vs tors. theta energy: -58.830
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: 310
Temperature: 1.100000
Total energy: -633.479425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.479425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.925513 (E_RNA)
where:
Base-Base interactions energy: -444.465
where: short stacking energy: -172.622
Base-Backbone interact. energy: 0.735
local terms energy: -190.195654
where:
bonds (distance) C4'-P energy: -36.881
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -40.074
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -53.863
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -628.291648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.291648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.190085 (E_RNA)
where:
Base-Base interactions energy: -432.719
where: short stacking energy: -176.743
Base-Backbone interact. energy: -0.065
local terms energy: -196.406038
where:
bonds (distance) C4'-P energy: -38.449
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -40.486
flat angles P-C4'-P energy: -31.281
tors. eta vs tors. theta energy: -53.215
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -636.103142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.103142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.930880 (E_RNA)
where:
Base-Base interactions energy: -436.941
where: short stacking energy: -184.347
Base-Backbone interact. energy: -1.024
local terms energy: -198.965296
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -36.456
flat angles C4'-P-C4' energy: -41.573
flat angles P-C4'-P energy: -26.941
tors. eta vs tors. theta energy: -63.546
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: 310
Temperature: 1.250000
Total energy: -599.943536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.943536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.906872 (E_RNA)
where:
Base-Base interactions energy: -407.059
where: short stacking energy: -166.276
Base-Backbone interact. energy: -0.512
local terms energy: -193.335763
where:
bonds (distance) C4'-P energy: -33.385
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -42.875
flat angles P-C4'-P energy: -34.993
tors. eta vs tors. theta energy: -51.389
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: 9, replica: 1
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -589.459839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.459839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.016498 (E_RNA)
where:
Base-Base interactions energy: -431.669
where: short stacking energy: -170.748
Base-Backbone interact. energy: -0.093
local terms energy: -158.254199
where:
bonds (distance) C4'-P energy: -12.436
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -27.970
tors. eta vs tors. theta energy: -47.133
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: 310
Temperature: 1.350000
Total energy: -531.320544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.320544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.641768 (E_RNA)
where:
Base-Base interactions energy: -381.831
where: short stacking energy: -150.663
Base-Backbone interact. energy: -0.737
local terms energy: -150.074690
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -34.621
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -32.376
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: 1, replica: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -710.029247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.029247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.366413 (E_RNA)
where:
Base-Base interactions energy: -493.488
where: short stacking energy: -193.527
Base-Backbone interact. energy: -0.766
local terms energy: -216.112343
where:
bonds (distance) C4'-P energy: -38.997
bonds (distance) P-C4' energy: -41.907
flat angles C4'-P-C4' energy: -47.261
flat angles P-C4'-P energy: -29.838
tors. eta vs tors. theta energy: -58.109
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: 3
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -676.679740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.679740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.189952 (E_RNA)
where:
Base-Base interactions energy: -473.461
where: short stacking energy: -177.107
Base-Backbone interact. energy: -0.473
local terms energy: -203.255511
where:
bonds (distance) C4'-P energy: -36.655
bonds (distance) P-C4' energy: -41.321
flat angles C4'-P-C4' energy: -39.781
flat angles P-C4'-P energy: -28.748
tors. eta vs tors. theta energy: -56.750
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: 3, replica: 5
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -675.175702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.175702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.354673 (E_RNA)
where:
Base-Base interactions energy: -471.679
where: short stacking energy: -189.588
Base-Backbone interact. energy: -2.076
local terms energy: -201.599795
where:
bonds (distance) C4'-P energy: -32.528
bonds (distance) P-C4' energy: -35.173
flat angles C4'-P-C4' energy: -41.303
flat angles P-C4'-P energy: -35.969
tors. eta vs tors. theta energy: -56.627
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: 4, replica: 7
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -648.501720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.501720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.636446 (E_RNA)
where:
Base-Base interactions energy: -448.208
where: short stacking energy: -174.422
Base-Backbone interact. energy: -0.334
local terms energy: -201.093893
where:
bonds (distance) C4'-P energy: -34.996
bonds (distance) P-C4' energy: -38.614
flat angles C4'-P-C4' energy: -42.474
flat angles P-C4'-P energy: -31.953
tors. eta vs tors. theta energy: -53.056
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -647.120530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.120530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.395544 (E_RNA)
where:
Base-Base interactions energy: -443.072
where: short stacking energy: -184.890
Base-Backbone interact. energy: -1.007
local terms energy: -203.316488
where:
bonds (distance) C4'-P energy: -36.073
bonds (distance) P-C4' energy: -35.482
flat angles C4'-P-C4' energy: -45.924
flat angles P-C4'-P energy: -29.346
tors. eta vs tors. theta energy: -56.490
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: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -628.631074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.631074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.577107 (E_RNA)
where:
Base-Base interactions energy: -430.460
where: short stacking energy: -176.661
Base-Backbone interact. energy: 0.696
local terms energy: -199.812611
where:
bonds (distance) C4'-P energy: -38.845
bonds (distance) P-C4' energy: -37.609
flat angles C4'-P-C4' energy: -41.663
flat angles P-C4'-P energy: -29.117
tors. eta vs tors. theta energy: -52.578
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: 7, replica: 9
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -616.715079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.715079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.026715 (E_RNA)
where:
Base-Base interactions energy: -426.514
where: short stacking energy: -166.388
Base-Backbone interact. energy: -1.285
local terms energy: -190.228498
where:
bonds (distance) C4'-P energy: -37.324
bonds (distance) P-C4' energy: -34.599
flat angles C4'-P-C4' energy: -35.650
flat angles P-C4'-P energy: -33.291
tors. eta vs tors. theta energy: -49.364
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -609.287689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.287689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.025090 (E_RNA)
where:
Base-Base interactions energy: -421.048
where: short stacking energy: -165.680
Base-Backbone interact. energy: -1.303
local terms energy: -189.674074
where:
bonds (distance) C4'-P energy: -34.847
bonds (distance) P-C4' energy: -38.878
flat angles C4'-P-C4' energy: -40.272
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -49.747
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: 9, replica: 8
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -571.206382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.206382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.290583 (E_RNA)
where:
Base-Base interactions energy: -397.030
where: short stacking energy: -173.091
Base-Backbone interact. energy: -0.731
local terms energy: -175.530262
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -50.997
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -563.725168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.725168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.120787 (E_RNA)
where:
Base-Base interactions energy: -388.316
where: short stacking energy: -151.514
Base-Backbone interact. energy: -0.101
local terms energy: -175.703425
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -36.993
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -44.783
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -700.099538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.099538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.468491 (E_RNA)
where:
Base-Base interactions energy: -489.033
where: short stacking energy: -193.189
Base-Backbone interact. energy: -0.549
local terms energy: -210.886765
where:
bonds (distance) C4'-P energy: -43.461
bonds (distance) P-C4' energy: -37.030
flat angles C4'-P-C4' energy: -44.832
flat angles P-C4'-P energy: -29.503
tors. eta vs tors. theta energy: -56.060
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: 2, replica: 3
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -676.647438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.756461 (E_RNA)
where:
Base-Base interactions energy: -471.100
where: short stacking energy: -179.381
Base-Backbone interact. energy: -1.606
local terms energy: -204.050507
where:
bonds (distance) C4'-P energy: -38.617
bonds (distance) P-C4' energy: -41.917
flat angles C4'-P-C4' energy: -43.189
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -55.803
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: 5
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -677.920793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.920793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.416918 (E_RNA)
where:
Base-Base interactions energy: -475.417
where: short stacking energy: -191.631
Base-Backbone interact. energy: -0.276
local terms energy: -202.724090
where:
bonds (distance) C4'-P energy: -37.957
bonds (distance) P-C4' energy: -37.523
flat angles C4'-P-C4' energy: -41.255
flat angles P-C4'-P energy: -30.276
tors. eta vs tors. theta energy: -55.713
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -658.169130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.169130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.608515 (E_RNA)
where:
Base-Base interactions energy: -451.681
where: short stacking energy: -186.403
Base-Backbone interact. energy: -0.457
local terms energy: -206.470953
where:
bonds (distance) C4'-P energy: -40.192
bonds (distance) P-C4' energy: -43.234
flat angles C4'-P-C4' energy: -38.365
flat angles P-C4'-P energy: -33.606
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -662.442311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.442311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.704077 (E_RNA)
where:
Base-Base interactions energy: -462.569
where: short stacking energy: -175.827
Base-Backbone interact. energy: -0.304
local terms energy: -199.830436
where:
bonds (distance) C4'-P energy: -33.745
bonds (distance) P-C4' energy: -38.051
flat angles C4'-P-C4' energy: -41.680
flat angles P-C4'-P energy: -30.046
tors. eta vs tors. theta energy: -56.309
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: 312
Temperature: 1.150000
Total energy: -632.430771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.430771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.098253 (E_RNA)
where:
Base-Base interactions energy: -431.607
where: short stacking energy: -177.512
Base-Backbone interact. energy: -0.120
local terms energy: -202.371454
where:
bonds (distance) C4'-P energy: -41.715
bonds (distance) P-C4' energy: -32.330
flat angles C4'-P-C4' energy: -42.045
flat angles P-C4'-P energy: -34.301
tors. eta vs tors. theta energy: -51.980
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -626.719353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.719353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.447463 (E_RNA)
where:
Base-Base interactions energy: -440.692
where: short stacking energy: -185.083
Base-Backbone interact. energy: 0.271
local terms energy: -188.026059
where:
bonds (distance) C4'-P energy: -40.096
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -38.000
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -56.372
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -605.450459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.450459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.193139 (E_RNA)
where:
Base-Base interactions energy: -426.910
where: short stacking energy: -176.555
Base-Backbone interact. energy: -0.541
local terms energy: -178.741454
where:
bonds (distance) C4'-P energy: -39.389
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -40.892
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -48.301
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: 312
Temperature: 1.300000
Total energy: -570.431614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.431614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.308412 (E_RNA)
where:
Base-Base interactions energy: -392.313
where: short stacking energy: -153.906
Base-Backbone interact. energy: 0.445
local terms energy: -179.440074
where:
bonds (distance) C4'-P energy: -38.510
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -38.437
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -587.082490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.699516 (E_RNA)
where:
Base-Base interactions energy: -407.668
where: short stacking energy: -156.966
Base-Backbone interact. energy: -0.369
local terms energy: -179.662289
where:
bonds (distance) C4'-P energy: -37.139
bonds (distance) P-C4' energy: -33.746
flat angles C4'-P-C4' energy: -38.220
flat angles P-C4'-P energy: -29.877
tors. eta vs tors. theta energy: -40.681
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: 2
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -695.703813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.703813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.422405 (E_RNA)
where:
Base-Base interactions energy: -481.265
where: short stacking energy: -193.897
Base-Backbone interact. energy: -0.874
local terms energy: -214.283753
where:
bonds (distance) C4'-P energy: -38.205
bonds (distance) P-C4' energy: -44.982
flat angles C4'-P-C4' energy: -44.736
flat angles P-C4'-P energy: -27.540
tors. eta vs tors. theta energy: -58.821
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: 3
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -680.061752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.061752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.577998 (E_RNA)
where:
Base-Base interactions energy: -469.308
where: short stacking energy: -189.496
Base-Backbone interact. energy: -1.444
local terms energy: -209.826871
where:
bonds (distance) C4'-P energy: -35.868
bonds (distance) P-C4' energy: -38.861
flat angles C4'-P-C4' energy: -42.102
flat angles P-C4'-P energy: -33.118
tors. eta vs tors. theta energy: -59.879
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -667.872066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.872066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.534559 (E_RNA)
where:
Base-Base interactions energy: -469.956
where: short stacking energy: -197.767
Base-Backbone interact. energy: -1.314
local terms energy: -197.265148
where:
bonds (distance) C4'-P energy: -37.280
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -45.295
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -61.471
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: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -659.330402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.330402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.825736 (E_RNA)
where:
Base-Base interactions energy: -471.411
where: short stacking energy: -200.373
Base-Backbone interact. energy: -1.970
local terms energy: -186.445596
where:
bonds (distance) C4'-P energy: -35.605
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -41.229
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -56.166
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: 7
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -656.424821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.424821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.193951 (E_RNA)
where:
Base-Base interactions energy: -454.600
where: short stacking energy: -191.635
Base-Backbone interact. energy: -0.263
local terms energy: -202.330526
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -36.587
flat angles C4'-P-C4' energy: -44.655
flat angles P-C4'-P energy: -30.543
tors. eta vs tors. theta energy: -62.822
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: 1
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -627.136375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.136375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.774724 (E_RNA)
where:
Base-Base interactions energy: -433.258
where: short stacking energy: -183.003
Base-Backbone interact. energy: -0.727
local terms energy: -193.789810
where:
bonds (distance) C4'-P energy: -37.197
bonds (distance) P-C4' energy: -33.822
flat angles C4'-P-C4' energy: -37.185
flat angles P-C4'-P energy: -26.858
tors. eta vs tors. theta energy: -58.728
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: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -612.101332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.101332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.379525 (E_RNA)
where:
Base-Base interactions energy: -427.685
where: short stacking energy: -173.954
Base-Backbone interact. energy: -0.762
local terms energy: -183.932141
where:
bonds (distance) C4'-P energy: -34.721
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -40.464
flat angles P-C4'-P energy: -27.326
tors. eta vs tors. theta energy: -52.191
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: 313
Temperature: 1.250000
Total energy: -586.663746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.663746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.085451 (E_RNA)
where:
Base-Base interactions energy: -403.972
where: short stacking energy: -155.629
Base-Backbone interact. energy: 1.483
local terms energy: -184.597074
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -35.103
flat angles C4'-P-C4' energy: -44.383
flat angles P-C4'-P energy: -28.628
tors. eta vs tors. theta energy: -49.586
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -581.815225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.815225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.660679 (E_RNA)
where:
Base-Base interactions energy: -411.386
where: short stacking energy: -161.856
Base-Backbone interact. energy: -2.123
local terms energy: -169.151599
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -37.679
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -44.103
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: 10, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -573.454618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.454618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.538279 (E_RNA)
where:
Base-Base interactions energy: -398.067
where: short stacking energy: -164.390
Base-Backbone interact. energy: 0.041
local terms energy: -176.512538
where:
bonds (distance) C4'-P energy: -41.783
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -40.685
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -43.909
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -700.278777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.278777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.896209 (E_RNA)
where:
Base-Base interactions energy: -492.568
where: short stacking energy: -199.591
Base-Backbone interact. energy: -0.772
local terms energy: -207.555906
where:
bonds (distance) C4'-P energy: -39.248
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -47.056
flat angles P-C4'-P energy: -31.009
tors. eta vs tors. theta energy: -57.017
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: 2, replica: 3
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -695.074078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.074078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.675555 (E_RNA)
where:
Base-Base interactions energy: -473.875
where: short stacking energy: -198.248
Base-Backbone interact. energy: -1.246
local terms energy: -220.553981
where:
bonds (distance) C4'-P energy: -41.439
bonds (distance) P-C4' energy: -42.006
flat angles C4'-P-C4' energy: -39.879
flat angles P-C4'-P energy: -34.577
tors. eta vs tors. theta energy: -62.653
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: 3, replica: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -671.140411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.140411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.971470 (E_RNA)
where:
Base-Base interactions energy: -461.361
where: short stacking energy: -180.700
Base-Backbone interact. energy: 2.316
local terms energy: -212.926548
where:
bonds (distance) C4'-P energy: -40.789
bonds (distance) P-C4' energy: -39.081
flat angles C4'-P-C4' energy: -50.266
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -56.557
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -673.949593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.949593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.585978 (E_RNA)
where:
Base-Base interactions energy: -456.399
where: short stacking energy: -185.722
Base-Backbone interact. energy: -1.855
local terms energy: -216.332064
where:
bonds (distance) C4'-P energy: -40.890
bonds (distance) P-C4' energy: -44.069
flat angles C4'-P-C4' energy: -42.365
flat angles P-C4'-P energy: -26.403
tors. eta vs tors. theta energy: -62.605
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -637.797346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.797346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.232530 (E_RNA)
where:
Base-Base interactions energy: -424.112
where: short stacking energy: -172.441
Base-Backbone interact. energy: -1.286
local terms energy: -212.834731
where:
bonds (distance) C4'-P energy: -39.836
bonds (distance) P-C4' energy: -39.090
flat angles C4'-P-C4' energy: -47.250
flat angles P-C4'-P energy: -32.860
tors. eta vs tors. theta energy: -53.800
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: 6, replica: 7
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -642.332754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.332754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.697515 (E_RNA)
where:
Base-Base interactions energy: -447.450
where: short stacking energy: -185.006
Base-Backbone interact. energy: 0.659
local terms energy: -195.906563
where:
bonds (distance) C4'-P energy: -31.171
bonds (distance) P-C4' energy: -36.718
flat angles C4'-P-C4' energy: -45.341
flat angles P-C4'-P energy: -30.256
tors. eta vs tors. theta energy: -52.421
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: 7, replica: 4
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -599.787691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.787691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.312793 (E_RNA)
where:
Base-Base interactions energy: -415.724
where: short stacking energy: -158.457
Base-Backbone interact. energy: -0.373
local terms energy: -184.215844
where:
bonds (distance) C4'-P energy: -40.799
bonds (distance) P-C4' energy: -38.159
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -29.790
tors. eta vs tors. theta energy: -43.739
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: 8, replica: 10
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -597.160072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.909041 (E_RNA)
where:
Base-Base interactions energy: -431.579
where: short stacking energy: -163.110
Base-Backbone interact. energy: 1.032
local terms energy: -167.361873
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -36.524
flat angles C4'-P-C4' energy: -38.567
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -596.401305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.932159 (E_RNA)
where:
Base-Base interactions energy: -426.355
where: short stacking energy: -170.030
Base-Backbone interact. energy: -1.089
local terms energy: -169.488692
where:
bonds (distance) C4'-P energy: -36.165
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -27.650
tors. eta vs tors. theta energy: -48.085
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: 10, replica: 8
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -542.356266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.356266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.972781 (E_RNA)
where:
Base-Base interactions energy: -385.455
where: short stacking energy: -145.507
Base-Backbone interact. energy: -0.627
local terms energy: -156.890640
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -36.979
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -41.920
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: 2
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -704.268483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.665540 (E_RNA)
where:
Base-Base interactions energy: -486.488
where: short stacking energy: -192.135
Base-Backbone interact. energy: -1.595
local terms energy: -216.582908
where:
bonds (distance) C4'-P energy: -39.997
bonds (distance) P-C4' energy: -47.209
flat angles C4'-P-C4' energy: -45.080
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -58.573
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: 2, replica: 6
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -672.851241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.851241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.534903 (E_RNA)
where:
Base-Base interactions energy: -460.561
where: short stacking energy: -189.882
Base-Backbone interact. energy: -0.780
local terms energy: -212.194067
where:
bonds (distance) C4'-P energy: -35.469
bonds (distance) P-C4' energy: -42.359
flat angles C4'-P-C4' energy: -45.522
flat angles P-C4'-P energy: -35.749
tors. eta vs tors. theta energy: -53.094
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -689.037455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.037455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.290671 (E_RNA)
where:
Base-Base interactions energy: -476.650
where: short stacking energy: -192.623
Base-Backbone interact. energy: -0.239
local terms energy: -212.401657
where:
bonds (distance) C4'-P energy: -44.978
bonds (distance) P-C4' energy: -37.610
flat angles C4'-P-C4' energy: -43.318
flat angles P-C4'-P energy: -30.860
tors. eta vs tors. theta energy: -55.636
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -671.290031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.290031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.640665 (E_RNA)
where:
Base-Base interactions energy: -473.510
where: short stacking energy: -190.272
Base-Backbone interact. energy: 0.535
local terms energy: -198.665862
where:
bonds (distance) C4'-P energy: -41.344
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -46.945
flat angles P-C4'-P energy: -28.315
tors. eta vs tors. theta energy: -54.565
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: 5, replica: 1
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -638.466408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.466408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.578903 (E_RNA)
where:
Base-Base interactions energy: -438.807
where: short stacking energy: -181.607
Base-Backbone interact. energy: -1.298
local terms energy: -199.473769
where:
bonds (distance) C4'-P energy: -34.408
bonds (distance) P-C4' energy: -41.952
flat angles C4'-P-C4' energy: -41.520
flat angles P-C4'-P energy: -28.011
tors. eta vs tors. theta energy: -53.583
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: 6, replica: 4
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -629.135764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.135764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.767581 (E_RNA)
where:
Base-Base interactions energy: -428.318
where: short stacking energy: -177.175
Base-Backbone interact. energy: -0.410
local terms energy: -202.039439
where:
bonds (distance) C4'-P energy: -29.216
bonds (distance) P-C4' energy: -41.240
flat angles C4'-P-C4' energy: -42.130
flat angles P-C4'-P energy: -34.075
tors. eta vs tors. theta energy: -55.378
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -609.472449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.472449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.104668 (E_RNA)
where:
Base-Base interactions energy: -428.541
where: short stacking energy: -172.332
Base-Backbone interact. energy: -0.939
local terms energy: -180.625402
where:
bonds (distance) C4'-P energy: -36.275
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -39.977
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -52.553
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: 10
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -625.400788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.400788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.527151 (E_RNA)
where:
Base-Base interactions energy: -445.620
where: short stacking energy: -185.016
Base-Backbone interact. energy: -0.194
local terms energy: -180.712790
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -38.744
flat angles C4'-P-C4' energy: -39.671
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -56.214
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: 9, replica: 9
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -579.116216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.116216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.713385 (E_RNA)
where:
Base-Base interactions energy: -404.320
where: short stacking energy: -173.358
Base-Backbone interact. energy: 2.040
local terms energy: -178.433868
where:
bonds (distance) C4'-P energy: -36.764
bonds (distance) P-C4' energy: -39.637
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -557.188981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.188981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.861424 (E_RNA)
where:
Base-Base interactions energy: -383.624
where: short stacking energy: -150.604
Base-Backbone interact. energy: -0.726
local terms energy: -174.511747
where:
bonds (distance) C4'-P energy: -32.724
bonds (distance) P-C4' energy: -32.638
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -53.807
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -704.988002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.988002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.258130 (E_RNA)
where:
Base-Base interactions energy: -484.428
where: short stacking energy: -203.403
Base-Backbone interact. energy: -0.337
local terms energy: -220.492448
where:
bonds (distance) C4'-P energy: -39.363
bonds (distance) P-C4' energy: -46.136
flat angles C4'-P-C4' energy: -45.399
flat angles P-C4'-P energy: -32.152
tors. eta vs tors. theta energy: -57.442
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: 6
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -695.420704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.289900 (E_RNA)
where:
Base-Base interactions energy: -496.033
where: short stacking energy: -203.822
Base-Backbone interact. energy: -0.273
local terms energy: -199.983875
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -42.343
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -60.327
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -678.514616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.514616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.970137 (E_RNA)
where:
Base-Base interactions energy: -475.071
where: short stacking energy: -183.803
Base-Backbone interact. energy: -1.133
local terms energy: -202.766478
where:
bonds (distance) C4'-P energy: -30.600
bonds (distance) P-C4' energy: -42.304
flat angles C4'-P-C4' energy: -44.033
flat angles P-C4'-P energy: -29.902
tors. eta vs tors. theta energy: -55.928
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: 4, replica: 3
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -652.889970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.889970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.733206 (E_RNA)
where:
Base-Base interactions energy: -457.449
where: short stacking energy: -195.148
Base-Backbone interact. energy: -1.189
local terms energy: -198.095253
where:
bonds (distance) C4'-P energy: -34.672
bonds (distance) P-C4' energy: -36.942
flat angles C4'-P-C4' energy: -39.525
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -60.416
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -653.927728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.927728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.436982 (E_RNA)
where:
Base-Base interactions energy: -470.083
where: short stacking energy: -191.909
Base-Backbone interact. energy: -0.115
local terms energy: -184.239408
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -28.739
tors. eta vs tors. theta energy: -60.465
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: 6, replica: 1
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -623.591369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.591369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.329057 (E_RNA)
where:
Base-Base interactions energy: -429.645
where: short stacking energy: -175.870
Base-Backbone interact. energy: -0.484
local terms energy: -194.199734
where:
bonds (distance) C4'-P energy: -31.164
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -45.752
flat angles P-C4'-P energy: -33.810
tors. eta vs tors. theta energy: -52.342
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: 10
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -633.592487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.592487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.078093 (E_RNA)
where:
Base-Base interactions energy: -437.673
where: short stacking energy: -180.412
Base-Backbone interact. energy: -0.149
local terms energy: -196.255909
where:
bonds (distance) C4'-P energy: -39.659
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -45.639
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -58.297
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: 7
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -589.089180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.089180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.570459 (E_RNA)
where:
Base-Base interactions energy: -407.122
where: short stacking energy: -160.246
Base-Backbone interact. energy: -0.750
local terms energy: -181.699030
where:
bonds (distance) C4'-P energy: -37.871
bonds (distance) P-C4' energy: -35.702
flat angles C4'-P-C4' energy: -39.334
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -41.873
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: 9, replica: 8
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -573.922947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.922947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.676185 (E_RNA)
where:
Base-Base interactions energy: -393.475
where: short stacking energy: -172.780
Base-Backbone interact. energy: -1.561
local terms energy: -180.640336
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -52.305
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -570.277306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.277306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.675089 (E_RNA)
where:
Base-Base interactions energy: -408.655
where: short stacking energy: -158.000
Base-Backbone interact. energy: -1.274
local terms energy: -161.746036
where:
bonds (distance) C4'-P energy: -34.958
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -49.553
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -701.525739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.525739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.672556 (E_RNA)
where:
Base-Base interactions energy: -491.831
where: short stacking energy: -199.337
Base-Backbone interact. energy: 1.339
local terms energy: -211.180592
where:
bonds (distance) C4'-P energy: -39.195
bonds (distance) P-C4' energy: -45.857
flat angles C4'-P-C4' energy: -40.822
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -62.304
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: 317
Temperature: 0.950000
Total energy: -691.344997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.344997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.996960 (E_RNA)
where:
Base-Base interactions energy: -479.818
where: short stacking energy: -187.486
Base-Backbone interact. energy: -0.401
local terms energy: -211.778799
where:
bonds (distance) C4'-P energy: -39.966
bonds (distance) P-C4' energy: -44.006
flat angles C4'-P-C4' energy: -37.570
flat angles P-C4'-P energy: -29.664
tors. eta vs tors. theta energy: -60.574
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: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -680.476495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.476495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.299826 (E_RNA)
where:
Base-Base interactions energy: -479.266
where: short stacking energy: -196.581
Base-Backbone interact. energy: -0.374
local terms energy: -201.660385
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -46.220
flat angles P-C4'-P energy: -30.757
tors. eta vs tors. theta energy: -57.111
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -659.185304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.693952 (E_RNA)
where:
Base-Base interactions energy: -458.412
where: short stacking energy: -186.317
Base-Backbone interact. energy: -1.011
local terms energy: -200.271091
where:
bonds (distance) C4'-P energy: -36.487
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -45.145
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -62.717
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -649.249972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.249972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.775966 (E_RNA)
where:
Base-Base interactions energy: -443.280
where: short stacking energy: -184.546
Base-Backbone interact. energy: -0.966
local terms energy: -205.530590
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -41.398
flat angles C4'-P-C4' energy: -40.678
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -60.023
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -626.791721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.791721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.887849 (E_RNA)
where:
Base-Base interactions energy: -424.971
where: short stacking energy: -181.255
Base-Backbone interact. energy: -1.577
local terms energy: -201.340432
where:
bonds (distance) C4'-P energy: -39.935
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -42.815
flat angles P-C4'-P energy: -31.208
tors. eta vs tors. theta energy: -55.113
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -601.076796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.350491 (E_RNA)
where:
Base-Base interactions energy: -412.898
where: short stacking energy: -166.385
Base-Backbone interact. energy: 0.080
local terms energy: -188.531689
where:
bonds (distance) C4'-P energy: -37.678
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -40.846
flat angles P-C4'-P energy: -31.712
tors. eta vs tors. theta energy: -52.310
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: 8
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -598.082358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.082358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.059169 (E_RNA)
where:
Base-Base interactions energy: -423.209
where: short stacking energy: -167.988
Base-Backbone interact. energy: -1.477
local terms energy: -174.372946
where:
bonds (distance) C4'-P energy: -31.330
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -44.144
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -46.796
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: 9, replica: 7
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -574.430489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.430489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.275436 (E_RNA)
where:
Base-Base interactions energy: -403.476
where: short stacking energy: -162.850
Base-Backbone interact. energy: 0.195
local terms energy: -171.994612
where:
bonds (distance) C4'-P energy: -33.440
bonds (distance) P-C4' energy: -37.635
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -45.817
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: 10, replica: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -588.525362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.525362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.039737 (E_RNA)
where:
Base-Base interactions energy: -406.617
where: short stacking energy: -159.254
Base-Backbone interact. energy: -1.749
local terms energy: -182.673470
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -45.463
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -48.742
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: 1, replica: 6
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -702.322735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.322735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.829492 (E_RNA)
where:
Base-Base interactions energy: -476.794
where: short stacking energy: -201.480
Base-Backbone interact. energy: 0.029
local terms energy: -226.064336
where:
bonds (distance) C4'-P energy: -42.774
bonds (distance) P-C4' energy: -47.325
flat angles C4'-P-C4' energy: -46.135
flat angles P-C4'-P energy: -29.447
tors. eta vs tors. theta energy: -60.384
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: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -682.338547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.338547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.933205 (E_RNA)
where:
Base-Base interactions energy: -471.717
where: short stacking energy: -192.675
Base-Backbone interact. energy: 1.977
local terms energy: -213.193695
where:
bonds (distance) C4'-P energy: -42.461
bonds (distance) P-C4' energy: -36.543
flat angles C4'-P-C4' energy: -46.802
flat angles P-C4'-P energy: -28.046
tors. eta vs tors. theta energy: -59.342
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: 5
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -680.444655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.444655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.716938 (E_RNA)
where:
Base-Base interactions energy: -482.261
where: short stacking energy: -201.522
Base-Backbone interact. energy: 0.620
local terms energy: -199.076339
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -38.773
flat angles C4'-P-C4' energy: -42.336
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -63.899
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: 4
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -660.558319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.558319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.529909 (E_RNA)
where:
Base-Base interactions energy: -456.774
where: short stacking energy: -189.167
Base-Backbone interact. energy: -0.211
local terms energy: -204.545457
where:
bonds (distance) C4'-P energy: -35.922
bonds (distance) P-C4' energy: -40.764
flat angles C4'-P-C4' energy: -44.329
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -58.448
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: 5, replica: 1
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -621.614350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.614350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.794559 (E_RNA)
where:
Base-Base interactions energy: -421.203
where: short stacking energy: -165.210
Base-Backbone interact. energy: 0.858
local terms energy: -201.449685
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -38.141
flat angles C4'-P-C4' energy: -42.502
flat angles P-C4'-P energy: -31.078
tors. eta vs tors. theta energy: -52.957
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: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -636.162058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.042827 (E_RNA)
where:
Base-Base interactions energy: -438.904
where: short stacking energy: -176.584
Base-Backbone interact. energy: -0.089
local terms energy: -198.050194
where:
bonds (distance) C4'-P energy: -33.165
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -42.277
flat angles P-C4'-P energy: -29.637
tors. eta vs tors. theta energy: -55.963
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -582.773308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.773308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.188841 (E_RNA)
where:
Base-Base interactions energy: -389.308
where: short stacking energy: -157.863
Base-Backbone interact. energy: -0.241
local terms energy: -193.639893
where:
bonds (distance) C4'-P energy: -35.875
bonds (distance) P-C4' energy: -42.404
flat angles C4'-P-C4' energy: -41.738
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -49.409
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: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -599.513605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.513605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.364734 (E_RNA)
where:
Base-Base interactions energy: -426.155
where: short stacking energy: -157.515
Base-Backbone interact. energy: 2.131
local terms energy: -176.340761
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -35.815
flat angles C4'-P-C4' energy: -40.512
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -46.793
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: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -597.762793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.762793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.758660 (E_RNA)
where:
Base-Base interactions energy: -422.643
where: short stacking energy: -172.098
Base-Backbone interact. energy: 0.505
local terms energy: -177.621204
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -32.769
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -36.573
tors. eta vs tors. theta energy: -52.761
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -557.676691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.676691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.654110 (E_RNA)
where:
Base-Base interactions energy: -395.737
where: short stacking energy: -149.627
Base-Backbone interact. energy: -0.825
local terms energy: -162.091947
where:
bonds (distance) C4'-P energy: -29.845
bonds (distance) P-C4' energy: -36.495
flat angles C4'-P-C4' energy: -42.409
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -39.049
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -706.075706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.075706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.355126 (E_RNA)
where:
Base-Base interactions energy: -487.646
where: short stacking energy: -208.152
Base-Backbone interact. energy: -0.689
local terms energy: -218.020091
where:
bonds (distance) C4'-P energy: -41.504
bonds (distance) P-C4' energy: -36.954
flat angles C4'-P-C4' energy: -45.328
flat angles P-C4'-P energy: -29.785
tors. eta vs tors. theta energy: -64.450
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: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -705.588955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.588955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.937328 (E_RNA)
where:
Base-Base interactions energy: -490.474
where: short stacking energy: -202.905
Base-Backbone interact. energy: 1.183
local terms energy: -216.646632
where:
bonds (distance) C4'-P energy: -39.235
bonds (distance) P-C4' energy: -41.241
flat angles C4'-P-C4' energy: -45.019
flat angles P-C4'-P energy: -30.625
tors. eta vs tors. theta energy: -60.526
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: 319
Temperature: 1.000000
Total energy: -671.562507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.287169 (E_RNA)
where:
Base-Base interactions energy: -465.931
where: short stacking energy: -189.177
Base-Backbone interact. energy: 1.471
local terms energy: -207.827223
where:
bonds (distance) C4'-P energy: -38.426
bonds (distance) P-C4' energy: -41.143
flat angles C4'-P-C4' energy: -38.867
flat angles P-C4'-P energy: -30.427
tors. eta vs tors. theta energy: -58.964
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -651.115001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.115001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.413992 (E_RNA)
where:
Base-Base interactions energy: -445.822
where: short stacking energy: -191.913
Base-Backbone interact. energy: -1.681
local terms energy: -203.910736
where:
bonds (distance) C4'-P energy: -31.454
bonds (distance) P-C4' energy: -34.774
flat angles C4'-P-C4' energy: -42.881
flat angles P-C4'-P energy: -34.030
tors. eta vs tors. theta energy: -60.770
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: 5, replica: 4
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -646.628465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.375356 (E_RNA)
where:
Base-Base interactions energy: -458.327
where: short stacking energy: -184.787
Base-Backbone interact. energy: -0.264
local terms energy: -188.784783
where:
bonds (distance) C4'-P energy: -37.570
bonds (distance) P-C4' energy: -36.945
flat angles C4'-P-C4' energy: -36.984
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -53.761
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: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -630.886073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.886073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.254136 (E_RNA)
where:
Base-Base interactions energy: -435.856
where: short stacking energy: -177.618
Base-Backbone interact. energy: -0.880
local terms energy: -195.517857
where:
bonds (distance) C4'-P energy: -37.698
bonds (distance) P-C4' energy: -37.059
flat angles C4'-P-C4' energy: -40.887
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -53.732
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -608.185813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.185813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.735907 (E_RNA)
where:
Base-Base interactions energy: -418.903
where: short stacking energy: -168.344
Base-Backbone interact. energy: 0.403
local terms energy: -190.236812
where:
bonds (distance) C4'-P energy: -32.884
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -39.167
flat angles P-C4'-P energy: -29.162
tors. eta vs tors. theta energy: -59.139
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: 9
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -602.645987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.645987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.256297 (E_RNA)
where:
Base-Base interactions energy: -416.680
where: short stacking energy: -168.389
Base-Backbone interact. energy: 1.110
local terms energy: -187.686706
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -38.691
flat angles C4'-P-C4' energy: -45.416
flat angles P-C4'-P energy: -26.122
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -584.129443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.129443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.668463 (E_RNA)
where:
Base-Base interactions energy: -417.350
where: short stacking energy: -159.587
Base-Backbone interact. energy: -0.780
local terms energy: -166.539248
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -38.119
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -49.511
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: 10, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -543.869539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.869539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.249579 (E_RNA)
where:
Base-Base interactions energy: -393.423
where: short stacking energy: -157.637
Base-Backbone interact. energy: 1.225
local terms energy: -152.051202
where:
bonds (distance) C4'-P energy: -37.781
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -37.356
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -34.560
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: 1, replica: 2
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -695.250865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.250865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.755400 (E_RNA)
where:
Base-Base interactions energy: -477.106
where: short stacking energy: -202.351
Base-Backbone interact. energy: -0.013
local terms energy: -218.636896
where:
bonds (distance) C4'-P energy: -35.886
bonds (distance) P-C4' energy: -40.160
flat angles C4'-P-C4' energy: -47.044
flat angles P-C4'-P energy: -33.255
tors. eta vs tors. theta energy: -62.292
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: 2, replica: 6
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -703.817571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.817571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.179653 (E_RNA)
where:
Base-Base interactions energy: -486.033
where: short stacking energy: -201.226
Base-Backbone interact. energy: -0.112
local terms energy: -218.034443
where:
bonds (distance) C4'-P energy: -38.933
bonds (distance) P-C4' energy: -45.606
flat angles C4'-P-C4' energy: -39.474
flat angles P-C4'-P energy: -31.122
tors. eta vs tors. theta energy: -62.899
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: 1
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -659.993420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.993420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.267149 (E_RNA)
where:
Base-Base interactions energy: -455.885
where: short stacking energy: -192.032
Base-Backbone interact. energy: -0.470
local terms energy: -203.911630
where:
bonds (distance) C4'-P energy: -34.432
bonds (distance) P-C4' energy: -42.160
flat angles C4'-P-C4' energy: -45.456
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -55.254
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: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -655.523063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.523063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.867157 (E_RNA)
where:
Base-Base interactions energy: -451.054
where: short stacking energy: -190.630
Base-Backbone interact. energy: -0.148
local terms energy: -204.665180
where:
bonds (distance) C4'-P energy: -36.243
bonds (distance) P-C4' energy: -38.879
flat angles C4'-P-C4' energy: -41.675
flat angles P-C4'-P energy: -30.821
tors. eta vs tors. theta energy: -57.048
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: 5, replica: 4
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -632.955568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.955568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.517511 (E_RNA)
where:
Base-Base interactions energy: -430.168
where: short stacking energy: -183.893
Base-Backbone interact. energy: -0.312
local terms energy: -203.037679
where:
bonds (distance) C4'-P energy: -40.223
bonds (distance) P-C4' energy: -40.916
flat angles C4'-P-C4' energy: -35.118
flat angles P-C4'-P energy: -29.073
tors. eta vs tors. theta energy: -57.707
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: 3
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -631.389920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.389920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.014490 (E_RNA)
where:
Base-Base interactions energy: -452.836
where: short stacking energy: -187.815
Base-Backbone interact. energy: 2.500
local terms energy: -181.677859
where:
bonds (distance) C4'-P energy: -33.001
bonds (distance) P-C4' energy: -36.140
flat angles C4'-P-C4' energy: -36.779
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -52.919
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -625.358890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.358890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.213080 (E_RNA)
where:
Base-Base interactions energy: -429.888
where: short stacking energy: -184.295
Base-Backbone interact. energy: -2.546
local terms energy: -193.778938
where:
bonds (distance) C4'-P energy: -37.667
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -38.660
flat angles P-C4'-P energy: -30.039
tors. eta vs tors. theta energy: -57.041
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: 10
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -593.320102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.620949 (E_RNA)
where:
Base-Base interactions energy: -422.525
where: short stacking energy: -176.728
Base-Backbone interact. energy: -0.781
local terms energy: -170.315486
where:
bonds (distance) C4'-P energy: -31.594
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -39.134
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -54.669
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: 9, replica: 8
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -580.199138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.199138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.216831 (E_RNA)
where:
Base-Base interactions energy: -406.714
where: short stacking energy: -170.190
Base-Backbone interact. energy: -0.624
local terms energy: -174.879308
where:
bonds (distance) C4'-P energy: -34.716
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -38.022
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -45.418
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -556.786545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.840669 (E_RNA)
where:
Base-Base interactions energy: -405.254
where: short stacking energy: -152.685
Base-Backbone interact. energy: -0.754
local terms energy: -151.832634
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -49.020
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: 2
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -703.008505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.008505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.168883 (E_RNA)
where:
Base-Base interactions energy: -482.193
where: short stacking energy: -207.476
Base-Backbone interact. energy: -0.131
local terms energy: -220.844677
where:
bonds (distance) C4'-P energy: -37.391
bonds (distance) P-C4' energy: -39.797
flat angles C4'-P-C4' energy: -46.523
flat angles P-C4'-P energy: -32.553
tors. eta vs tors. theta energy: -64.580
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -689.298602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.959374 (E_RNA)
where:
Base-Base interactions energy: -466.017
where: short stacking energy: -187.977
Base-Backbone interact. energy: -0.635
local terms energy: -223.307208
where:
bonds (distance) C4'-P energy: -39.151
bonds (distance) P-C4' energy: -40.382
flat angles C4'-P-C4' energy: -51.812
flat angles P-C4'-P energy: -34.402
tors. eta vs tors. theta energy: -57.560
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -651.472433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.472433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.737768 (E_RNA)
where:
Base-Base interactions energy: -455.450
where: short stacking energy: -195.124
Base-Backbone interact. energy: -0.350
local terms energy: -195.936954
where:
bonds (distance) C4'-P energy: -36.503
bonds (distance) P-C4' energy: -34.708
flat angles C4'-P-C4' energy: -41.026
flat angles P-C4'-P energy: -27.585
tors. eta vs tors. theta energy: -56.115
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: 321
Temperature: 1.050000
Total energy: -660.493097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.493097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.974955 (E_RNA)
where:
Base-Base interactions energy: -452.819
where: short stacking energy: -195.442
Base-Backbone interact. energy: -0.602
local terms energy: -207.554394
where:
bonds (distance) C4'-P energy: -44.048
bonds (distance) P-C4' energy: -38.071
flat angles C4'-P-C4' energy: -42.843
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -57.138
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: 5, replica: 4
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -640.275238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.272876 (E_RNA)
where:
Base-Base interactions energy: -444.068
where: short stacking energy: -177.268
Base-Backbone interact. energy: -0.501
local terms energy: -196.703424
where:
bonds (distance) C4'-P energy: -38.404
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -38.350
flat angles P-C4'-P energy: -30.235
tors. eta vs tors. theta energy: -53.975
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -619.999016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.537866 (E_RNA)
where:
Base-Base interactions energy: -420.354
where: short stacking energy: -170.848
Base-Backbone interact. energy: -0.176
local terms energy: -200.007828
where:
bonds (distance) C4'-P energy: -38.762
bonds (distance) P-C4' energy: -38.962
flat angles C4'-P-C4' energy: -42.515
flat angles P-C4'-P energy: -27.952
tors. eta vs tors. theta energy: -51.816
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -617.025337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.025337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.777490 (E_RNA)
where:
Base-Base interactions energy: -429.742
where: short stacking energy: -168.206
Base-Backbone interact. energy: -0.669
local terms energy: -187.365911
where:
bonds (distance) C4'-P energy: -40.550
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -38.072
flat angles P-C4'-P energy: -24.652
tors. eta vs tors. theta energy: -53.540
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: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -597.297525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.297525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.207936 (E_RNA)
where:
Base-Base interactions energy: -431.710
where: short stacking energy: -177.452
Base-Backbone interact. energy: -0.788
local terms energy: -165.709847
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -47.852
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: 9, replica: 8
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -574.258498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.258498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.865395 (E_RNA)
where:
Base-Base interactions energy: -409.839
where: short stacking energy: -170.637
Base-Backbone interact. energy: -0.688
local terms energy: -164.337935
where:
bonds (distance) C4'-P energy: -36.765
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -45.646
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: 10, replica: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -555.420258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.420258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.606065 (E_RNA)
where:
Base-Base interactions energy: -395.892
where: short stacking energy: -150.239
Base-Backbone interact. energy: -0.060
local terms energy: -160.654098
where:
bonds (distance) C4'-P energy: -34.648
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -49.053
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: 1, replica: 6
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -694.125935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.125935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.783314 (E_RNA)
where:
Base-Base interactions energy: -478.214
where: short stacking energy: -197.339
Base-Backbone interact. energy: -0.260
local terms energy: -216.309576
where:
bonds (distance) C4'-P energy: -44.391
bonds (distance) P-C4' energy: -44.001
flat angles C4'-P-C4' energy: -46.765
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -56.074
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: 2
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -702.738950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.738950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.178072 (E_RNA)
where:
Base-Base interactions energy: -488.252
where: short stacking energy: -187.595
Base-Backbone interact. energy: 0.547
local terms energy: -215.473341
where:
bonds (distance) C4'-P energy: -41.399
bonds (distance) P-C4' energy: -43.408
flat angles C4'-P-C4' energy: -42.957
flat angles P-C4'-P energy: -29.373
tors. eta vs tors. theta energy: -58.336
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -680.657956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.978475 (E_RNA)
where:
Base-Base interactions energy: -469.824
where: short stacking energy: -197.324
Base-Backbone interact. energy: -0.860
local terms energy: -210.295202
where:
bonds (distance) C4'-P energy: -33.734
bonds (distance) P-C4' energy: -37.405
flat angles C4'-P-C4' energy: -44.416
flat angles P-C4'-P energy: -34.035
tors. eta vs tors. theta energy: -60.705
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: 4, replica: 1
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -651.972826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.972826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.314981 (E_RNA)
where:
Base-Base interactions energy: -456.620
where: short stacking energy: -180.586
Base-Backbone interact. energy: -0.345
local terms energy: -195.350498
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -35.769
flat angles C4'-P-C4' energy: -46.394
flat angles P-C4'-P energy: -27.449
tors. eta vs tors. theta energy: -56.058
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: 9
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -641.686613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.686613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.878278 (E_RNA)
where:
Base-Base interactions energy: -443.363
where: short stacking energy: -182.494
Base-Backbone interact. energy: 2.207
local terms energy: -201.722823
where:
bonds (distance) C4'-P energy: -33.861
bonds (distance) P-C4' energy: -44.173
flat angles C4'-P-C4' energy: -40.041
flat angles P-C4'-P energy: -29.852
tors. eta vs tors. theta energy: -53.797
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: 6, replica: 4
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -648.046384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.046384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.456085 (E_RNA)
where:
Base-Base interactions energy: -452.001
where: short stacking energy: -186.073
Base-Backbone interact. energy: -0.783
local terms energy: -195.671819
where:
bonds (distance) C4'-P energy: -35.283
bonds (distance) P-C4' energy: -32.845
flat angles C4'-P-C4' energy: -43.427
flat angles P-C4'-P energy: -29.032
tors. eta vs tors. theta energy: -55.085
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: 322
Temperature: 1.200000
Total energy: -641.203925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.231115 (E_RNA)
where:
Base-Base interactions energy: -442.505
where: short stacking energy: -176.643
Base-Backbone interact. energy: -1.005
local terms energy: -198.721808
where:
bonds (distance) C4'-P energy: -31.876
bonds (distance) P-C4' energy: -38.743
flat angles C4'-P-C4' energy: -43.415
flat angles P-C4'-P energy: -30.243
tors. eta vs tors. theta energy: -54.445
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -595.828639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.386908 (E_RNA)
where:
Base-Base interactions energy: -426.772
where: short stacking energy: -172.250
Base-Backbone interact. energy: -0.852
local terms energy: -168.762671
where:
bonds (distance) C4'-P energy: -27.211
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -39.038
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -51.652
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -579.636173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.636173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.477892 (E_RNA)
where:
Base-Base interactions energy: -402.531
where: short stacking energy: -158.586
Base-Backbone interact. energy: 3.634
local terms energy: -181.580037
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -44.283
flat angles P-C4'-P energy: -29.765
tors. eta vs tors. theta energy: -47.947
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: 10, replica: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -578.648359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.648359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.622835 (E_RNA)
where:
Base-Base interactions energy: -414.715
where: short stacking energy: -167.929
Base-Backbone interact. energy: -0.837
local terms energy: -164.070842
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -50.313
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: 1, replica: 6
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -707.515120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.687317 (E_RNA)
where:
Base-Base interactions energy: -483.124
where: short stacking energy: -200.847
Base-Backbone interact. energy: -0.319
local terms energy: -224.244129
where:
bonds (distance) C4'-P energy: -38.837
bonds (distance) P-C4' energy: -47.292
flat angles C4'-P-C4' energy: -48.215
flat angles P-C4'-P energy: -28.643
tors. eta vs tors. theta energy: -61.256
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -691.117976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.117976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.682164 (E_RNA)
where:
Base-Base interactions energy: -480.116
where: short stacking energy: -201.263
Base-Backbone interact. energy: -0.244
local terms energy: -211.322201
where:
bonds (distance) C4'-P energy: -31.573
bonds (distance) P-C4' energy: -43.110
flat angles C4'-P-C4' energy: -47.632
flat angles P-C4'-P energy: -31.031
tors. eta vs tors. theta energy: -57.977
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -673.351904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.351904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.259106 (E_RNA)
where:
Base-Base interactions energy: -456.991
where: short stacking energy: -195.793
Base-Backbone interact. energy: -0.469
local terms energy: -216.799022
where:
bonds (distance) C4'-P energy: -42.055
bonds (distance) P-C4' energy: -37.981
flat angles C4'-P-C4' energy: -47.493
flat angles P-C4'-P energy: -29.153
tors. eta vs tors. theta energy: -60.117
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: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -652.158696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.158696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.758795 (E_RNA)
where:
Base-Base interactions energy: -450.562
where: short stacking energy: -196.953
Base-Backbone interact. energy: -0.606
local terms energy: -201.590689
where:
bonds (distance) C4'-P energy: -41.416
bonds (distance) P-C4' energy: -41.721
flat angles C4'-P-C4' energy: -36.956
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -57.376
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: 5, replica: 9
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -640.727841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.727841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.983972 (E_RNA)
where:
Base-Base interactions energy: -450.189
where: short stacking energy: -176.214
Base-Backbone interact. energy: -0.639
local terms energy: -190.156374
where:
bonds (distance) C4'-P energy: -32.554
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -45.680
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -49.054
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: 3
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -620.773880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.773880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.533461 (E_RNA)
where:
Base-Base interactions energy: -421.975
where: short stacking energy: -178.256
Base-Backbone interact. energy: -0.368
local terms energy: -199.190371
where:
bonds (distance) C4'-P energy: -38.399
bonds (distance) P-C4' energy: -39.121
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -33.081
tors. eta vs tors. theta energy: -47.667
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: 4
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -623.203797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.203797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.204008 (E_RNA)
where:
Base-Base interactions energy: -431.004
where: short stacking energy: -174.126
Base-Backbone interact. energy: -0.687
local terms energy: -192.512917
where:
bonds (distance) C4'-P energy: -40.386
bonds (distance) P-C4' energy: -33.795
flat angles C4'-P-C4' energy: -41.721
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -58.002
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: 8, replica: 7
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -611.640220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.640220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.588612 (E_RNA)
where:
Base-Base interactions energy: -444.280
where: short stacking energy: -170.940
Base-Backbone interact. energy: -0.422
local terms energy: -167.885723
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -44.038
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -53.104
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: 10
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -583.649754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.649754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.006924 (E_RNA)
where:
Base-Base interactions energy: -413.245
where: short stacking energy: -171.055
Base-Backbone interact. energy: -0.133
local terms energy: -171.628338
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -38.036
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -52.923
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -578.458424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.458424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.715819 (E_RNA)
where:
Base-Base interactions energy: -406.886
where: short stacking energy: -160.873
Base-Backbone interact. energy: -0.236
local terms energy: -171.594159
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -41.395
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -51.845
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: 1, replica: 2
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -693.692579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.692579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.264319 (E_RNA)
where:
Base-Base interactions energy: -468.880
where: short stacking energy: -195.716
Base-Backbone interact. energy: -0.764
local terms energy: -224.620468
where:
bonds (distance) C4'-P energy: -37.060
bonds (distance) P-C4' energy: -46.686
flat angles C4'-P-C4' energy: -49.638
flat angles P-C4'-P energy: -32.429
tors. eta vs tors. theta energy: -58.808
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -672.161083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.161083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.670991 (E_RNA)
where:
Base-Base interactions energy: -464.689
where: short stacking energy: -187.870
Base-Backbone interact. energy: -0.221
local terms energy: -207.761078
where:
bonds (distance) C4'-P energy: -39.027
bonds (distance) P-C4' energy: -41.281
flat angles C4'-P-C4' energy: -41.790
flat angles P-C4'-P energy: -25.812
tors. eta vs tors. theta energy: -59.851
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: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -655.638698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.638698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.198989 (E_RNA)
where:
Base-Base interactions energy: -447.264
where: short stacking energy: -184.085
Base-Backbone interact. energy: -1.027
local terms energy: -207.907601
where:
bonds (distance) C4'-P energy: -39.434
bonds (distance) P-C4' energy: -39.788
flat angles C4'-P-C4' energy: -39.066
flat angles P-C4'-P energy: -29.032
tors. eta vs tors. theta energy: -60.586
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: 4, replica: 5
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -665.801666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.801666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.558822 (E_RNA)
where:
Base-Base interactions energy: -454.302
where: short stacking energy: -194.011
Base-Backbone interact. energy: -0.388
local terms energy: -211.869547
where:
bonds (distance) C4'-P energy: -35.964
bonds (distance) P-C4' energy: -42.346
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -30.314
tors. eta vs tors. theta energy: -65.839
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -655.714680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.714680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.332805 (E_RNA)
where:
Base-Base interactions energy: -446.629
where: short stacking energy: -184.712
Base-Backbone interact. energy: -0.475
local terms energy: -209.229196
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -43.517
flat angles C4'-P-C4' energy: -45.442
flat angles P-C4'-P energy: -32.946
tors. eta vs tors. theta energy: -57.986
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -625.358454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.676960 (E_RNA)
where:
Base-Base interactions energy: -444.486
where: short stacking energy: -181.000
Base-Backbone interact. energy: -0.614
local terms energy: -180.576850
where:
bonds (distance) C4'-P energy: -36.837
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -35.487
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -53.983
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: 7
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -604.678498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.678498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.028115 (E_RNA)
where:
Base-Base interactions energy: -432.854
where: short stacking energy: -166.272
Base-Backbone interact. energy: -0.155
local terms energy: -172.019789
where:
bonds (distance) C4'-P energy: -30.567
bonds (distance) P-C4' energy: -36.357
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -52.587
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: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -573.061157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.436910 (E_RNA)
where:
Base-Base interactions energy: -407.704
where: short stacking energy: -159.624
Base-Backbone interact. energy: -0.865
local terms energy: -164.867711
where:
bonds (distance) C4'-P energy: -35.186
bonds (distance) P-C4' energy: -23.733
flat angles C4'-P-C4' energy: -40.377
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -44.482
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: 9, replica: 8
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -582.543396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.543396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.773926 (E_RNA)
where:
Base-Base interactions energy: -401.117
where: short stacking energy: -166.405
Base-Backbone interact. energy: -0.189
local terms energy: -181.467601
where:
bonds (distance) C4'-P energy: -34.489
bonds (distance) P-C4' energy: -43.826
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -48.994
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: 10
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -551.193041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.193041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.904424 (E_RNA)
where:
Base-Base interactions energy: -385.841
where: short stacking energy: -156.092
Base-Backbone interact. energy: -0.167
local terms energy: -165.896061
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -36.933
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -43.532
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: 2
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -715.749352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.749352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.006738 (E_RNA)
where:
Base-Base interactions energy: -483.286
where: short stacking energy: -204.016
Base-Backbone interact. energy: -1.176
local terms energy: -231.544286
where:
bonds (distance) C4'-P energy: -41.809
bonds (distance) P-C4' energy: -44.184
flat angles C4'-P-C4' energy: -45.861
flat angles P-C4'-P energy: -36.357
tors. eta vs tors. theta energy: -63.334
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: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -702.179961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.179961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.615372 (E_RNA)
where:
Base-Base interactions energy: -483.364
where: short stacking energy: -201.842
Base-Backbone interact. energy: -0.491
local terms energy: -218.760418
where:
bonds (distance) C4'-P energy: -40.600
bonds (distance) P-C4' energy: -39.436
flat angles C4'-P-C4' energy: -47.175
flat angles P-C4'-P energy: -31.303
tors. eta vs tors. theta energy: -60.246
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -680.795857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.795857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.015266 (E_RNA)
where:
Base-Base interactions energy: -461.174
where: short stacking energy: -187.058
Base-Backbone interact. energy: -1.494
local terms energy: -218.347787
where:
bonds (distance) C4'-P energy: -45.450
bonds (distance) P-C4' energy: -42.456
flat angles C4'-P-C4' energy: -41.588
flat angles P-C4'-P energy: -31.124
tors. eta vs tors. theta energy: -57.731
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: 325
Temperature: 1.050000
Total energy: -652.001928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.001928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.306239 (E_RNA)
where:
Base-Base interactions energy: -454.134
where: short stacking energy: -189.427
Base-Backbone interact. energy: -0.557
local terms energy: -197.615237
where:
bonds (distance) C4'-P energy: -32.873
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -41.097
flat angles P-C4'-P energy: -30.242
tors. eta vs tors. theta energy: -52.390
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: 5, replica: 5
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -646.274115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.274115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.505968 (E_RNA)
where:
Base-Base interactions energy: -441.996
where: short stacking energy: -178.780
Base-Backbone interact. energy: 1.987
local terms energy: -207.497298
where:
bonds (distance) C4'-P energy: -32.630
bonds (distance) P-C4' energy: -40.154
flat angles C4'-P-C4' energy: -42.140
flat angles P-C4'-P energy: -31.874
tors. eta vs tors. theta energy: -60.701
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: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -615.597837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.597837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.555132 (E_RNA)
where:
Base-Base interactions energy: -420.664
where: short stacking energy: -169.290
Base-Backbone interact. energy: 0.201
local terms energy: -196.092178
where:
bonds (distance) C4'-P energy: -36.793
bonds (distance) P-C4' energy: -38.384
flat angles C4'-P-C4' energy: -39.180
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -56.297
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -618.295933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.295933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.686188 (E_RNA)
where:
Base-Base interactions energy: -424.584
where: short stacking energy: -174.779
Base-Backbone interact. energy: -0.398
local terms energy: -195.704585
where:
bonds (distance) C4'-P energy: -35.011
bonds (distance) P-C4' energy: -37.346
flat angles C4'-P-C4' energy: -42.673
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -60.063
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -577.150049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.150049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.646118 (E_RNA)
where:
Base-Base interactions energy: -410.032
where: short stacking energy: -163.148
Base-Backbone interact. energy: -0.812
local terms energy: -166.802100
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -35.849
flat angles P-C4'-P energy: -27.875
tors. eta vs tors. theta energy: -46.553
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: 9, replica: 8
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -570.839356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.839356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.089695 (E_RNA)
where:
Base-Base interactions energy: -392.183
where: short stacking energy: -160.854
Base-Backbone interact. energy: 0.267
local terms energy: -180.173431
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -38.779
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -54.734
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -551.424345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.424345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.158160 (E_RNA)
where:
Base-Base interactions energy: -398.604
where: short stacking energy: -153.527
Base-Backbone interact. energy: -0.749
local terms energy: -153.806097
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -23.068
tors. eta vs tors. theta energy: -42.901
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -690.293877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.801021 (E_RNA)
where:
Base-Base interactions energy: -477.759
where: short stacking energy: -185.768
Base-Backbone interact. energy: -0.409
local terms energy: -212.633437
where:
bonds (distance) C4'-P energy: -41.676
bonds (distance) P-C4' energy: -39.915
flat angles C4'-P-C4' energy: -42.824
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -57.961
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: 2, replica: 1
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -700.698712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.698712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.923514 (E_RNA)
where:
Base-Base interactions energy: -490.739
where: short stacking energy: -197.909
Base-Backbone interact. energy: -1.326
local terms energy: -208.858364
where:
bonds (distance) C4'-P energy: -35.174
bonds (distance) P-C4' energy: -38.970
flat angles C4'-P-C4' energy: -45.285
flat angles P-C4'-P energy: -27.720
tors. eta vs tors. theta energy: -61.709
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: 9
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -680.572123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.572123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.765639 (E_RNA)
where:
Base-Base interactions energy: -468.680
where: short stacking energy: -194.402
Base-Backbone interact. energy: -0.575
local terms energy: -211.510483
where:
bonds (distance) C4'-P energy: -36.734
bonds (distance) P-C4' energy: -43.119
flat angles C4'-P-C4' energy: -45.203
flat angles P-C4'-P energy: -32.720
tors. eta vs tors. theta energy: -53.735
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: 4, replica: 6
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -674.172048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.172048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.519469 (E_RNA)
where:
Base-Base interactions energy: -471.751
where: short stacking energy: -188.487
Base-Backbone interact. energy: -0.408
local terms energy: -202.360316
where:
bonds (distance) C4'-P energy: -34.046
bonds (distance) P-C4' energy: -43.092
flat angles C4'-P-C4' energy: -43.271
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -56.078
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: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -651.213881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.971500 (E_RNA)
where:
Base-Base interactions energy: -460.158
where: short stacking energy: -178.945
Base-Backbone interact. energy: 0.836
local terms energy: -192.649583
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -43.261
flat angles C4'-P-C4' energy: -43.210
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -55.247
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -631.724330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.724330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.102197 (E_RNA)
where:
Base-Base interactions energy: -436.388
where: short stacking energy: -179.380
Base-Backbone interact. energy: -1.543
local terms energy: -194.171185
where:
bonds (distance) C4'-P energy: -37.964
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -41.832
flat angles P-C4'-P energy: -29.677
tors. eta vs tors. theta energy: -51.492
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: 326
Temperature: 1.200000
Total energy: -622.193573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.193573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.385849 (E_RNA)
where:
Base-Base interactions energy: -424.758
where: short stacking energy: -179.653
Base-Backbone interact. energy: -0.101
local terms energy: -199.525961
where:
bonds (distance) C4'-P energy: -38.279
bonds (distance) P-C4' energy: -35.427
flat angles C4'-P-C4' energy: -40.951
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -60.327
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -593.716815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.305321 (E_RNA)
where:
Base-Base interactions energy: -409.385
where: short stacking energy: -163.120
Base-Backbone interact. energy: -1.837
local terms energy: -184.083979
where:
bonds (distance) C4'-P energy: -35.877
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -40.785
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -57.895
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -572.519682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.519682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.274148 (E_RNA)
where:
Base-Base interactions energy: -406.401
where: short stacking energy: -161.719
Base-Backbone interact. energy: -0.360
local terms energy: -166.512657
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -38.292
flat angles P-C4'-P energy: -29.737
tors. eta vs tors. theta energy: -45.559
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: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -522.225390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.225390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.619896 (E_RNA)
where:
Base-Base interactions energy: -365.098
where: short stacking energy: -143.777
Base-Backbone interact. energy: -0.823
local terms energy: -157.699756
where:
bonds (distance) C4'-P energy: -33.911
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -38.061
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: 2
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -696.528707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.528707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.925942 (E_RNA)
where:
Base-Base interactions energy: -470.017
where: short stacking energy: -203.843
Base-Backbone interact. energy: -0.213
local terms energy: -226.695895
where:
bonds (distance) C4'-P energy: -42.165
bonds (distance) P-C4' energy: -38.634
flat angles C4'-P-C4' energy: -47.964
flat angles P-C4'-P energy: -34.317
tors. eta vs tors. theta energy: -63.616
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: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -694.349354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.349354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.881980 (E_RNA)
where:
Base-Base interactions energy: -476.429
where: short stacking energy: -190.261
Base-Backbone interact. energy: -1.619
local terms energy: -216.834803
where:
bonds (distance) C4'-P energy: -42.485
bonds (distance) P-C4' energy: -42.997
flat angles C4'-P-C4' energy: -40.760
flat angles P-C4'-P energy: -30.046
tors. eta vs tors. theta energy: -60.547
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: 3, replica: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -675.182878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.429881 (E_RNA)
where:
Base-Base interactions energy: -469.402
where: short stacking energy: -184.806
Base-Backbone interact. energy: -2.001
local terms energy: -204.027403
where:
bonds (distance) C4'-P energy: -38.537
bonds (distance) P-C4' energy: -40.543
flat angles C4'-P-C4' energy: -42.276
flat angles P-C4'-P energy: -27.700
tors. eta vs tors. theta energy: -54.972
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: 7
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -649.050827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.050827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.360432 (E_RNA)
where:
Base-Base interactions energy: -446.977
where: short stacking energy: -191.516
Base-Backbone interact. energy: -1.093
local terms energy: -201.289942
where:
bonds (distance) C4'-P energy: -37.350
bonds (distance) P-C4' energy: -32.415
flat angles C4'-P-C4' energy: -41.163
flat angles P-C4'-P energy: -27.737
tors. eta vs tors. theta energy: -62.625
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: 5, replica: 6
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -649.231989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.231989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.438039 (E_RNA)
where:
Base-Base interactions energy: -461.305
where: short stacking energy: -174.872
Base-Backbone interact. energy: -1.255
local terms energy: -186.878948
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -44.454
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -53.648
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: 6, replica: 5
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -625.781638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.781638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.673984 (E_RNA)
where:
Base-Base interactions energy: -429.254
where: short stacking energy: -169.188
Base-Backbone interact. energy: -2.832
local terms energy: -194.587667
where:
bonds (distance) C4'-P energy: -36.669
bonds (distance) P-C4' energy: -38.432
flat angles C4'-P-C4' energy: -37.377
flat angles P-C4'-P energy: -28.498
tors. eta vs tors. theta energy: -53.612
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -610.939172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.939172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.760908 (E_RNA)
where:
Base-Base interactions energy: -425.952
where: short stacking energy: -174.034
Base-Backbone interact. energy: -0.071
local terms energy: -185.737853
where:
bonds (distance) C4'-P energy: -38.972
bonds (distance) P-C4' energy: -37.260
flat angles C4'-P-C4' energy: -37.170
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -47.903
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: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -601.705705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.705705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.053489 (E_RNA)
where:
Base-Base interactions energy: -414.508
where: short stacking energy: -160.135
Base-Backbone interact. energy: -2.147
local terms energy: -185.398000
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -52.196
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: 9, replica: 3
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -559.437959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.437959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.955092 (E_RNA)
where:
Base-Base interactions energy: -389.979
where: short stacking energy: -140.013
Base-Backbone interact. energy: -0.703
local terms energy: -172.272800
where:
bonds (distance) C4'-P energy: -35.796
bonds (distance) P-C4' energy: -37.522
flat angles C4'-P-C4' energy: -36.216
flat angles P-C4'-P energy: -28.642
tors. eta vs tors. theta energy: -34.096
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -537.597874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.597874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.973525 (E_RNA)
where:
Base-Base interactions energy: -384.594
where: short stacking energy: -142.284
Base-Backbone interact. energy: -0.325
local terms energy: -154.054002
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -33.655
flat angles C4'-P-C4' energy: -37.477
flat angles P-C4'-P energy: -15.765
tors. eta vs tors. theta energy: -44.578
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -694.808657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.808657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.061523 (E_RNA)
where:
Base-Base interactions energy: -493.098
where: short stacking energy: -201.834
Base-Backbone interact. energy: -0.788
local terms energy: -201.175253
where:
bonds (distance) C4'-P energy: -34.834
bonds (distance) P-C4' energy: -40.498
flat angles C4'-P-C4' energy: -40.250
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -60.078
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: 2, replica: 2
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -684.649737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.526497 (E_RNA)
where:
Base-Base interactions energy: -469.786
where: short stacking energy: -190.064
Base-Backbone interact. energy: -0.230
local terms energy: -215.510170
where:
bonds (distance) C4'-P energy: -37.550
bonds (distance) P-C4' energy: -38.153
flat angles C4'-P-C4' energy: -47.426
flat angles P-C4'-P energy: -33.745
tors. eta vs tors. theta energy: -58.636
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: 3, replica: 9
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -691.987518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.987518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.296110 (E_RNA)
where:
Base-Base interactions energy: -477.526
where: short stacking energy: -192.895
Base-Backbone interact. energy: -0.432
local terms energy: -214.337785
where:
bonds (distance) C4'-P energy: -39.985
bonds (distance) P-C4' energy: -41.150
flat angles C4'-P-C4' energy: -48.585
flat angles P-C4'-P energy: -28.086
tors. eta vs tors. theta energy: -56.532
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: 4, replica: 7
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -667.351836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.648020 (E_RNA)
where:
Base-Base interactions energy: -454.776
where: short stacking energy: -184.109
Base-Backbone interact. energy: -1.405
local terms energy: -211.467015
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -43.423
flat angles C4'-P-C4' energy: -49.031
flat angles P-C4'-P energy: -27.017
tors. eta vs tors. theta energy: -59.599
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: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -665.523152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.523152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.351505 (E_RNA)
where:
Base-Base interactions energy: -464.174
where: short stacking energy: -181.113
Base-Backbone interact. energy: -0.782
local terms energy: -201.395448
where:
bonds (distance) C4'-P energy: -33.648
bonds (distance) P-C4' energy: -37.604
flat angles C4'-P-C4' energy: -43.251
flat angles P-C4'-P energy: -31.363
tors. eta vs tors. theta energy: -55.531
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -596.312751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.312751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.860127 (E_RNA)
where:
Base-Base interactions energy: -422.880
where: short stacking energy: -167.919
Base-Backbone interact. energy: -0.598
local terms energy: -173.382016
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -42.062
flat angles P-C4'-P energy: -27.729
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -605.122303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.122303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.853977 (E_RNA)
where:
Base-Base interactions energy: -417.374
where: short stacking energy: -175.602
Base-Backbone interact. energy: -1.277
local terms energy: -187.203222
where:
bonds (distance) C4'-P energy: -27.273
bonds (distance) P-C4' energy: -32.279
flat angles C4'-P-C4' energy: -47.605
flat angles P-C4'-P energy: -30.114
tors. eta vs tors. theta energy: -49.932
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: 328
Temperature: 1.250000
Total energy: -601.373435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.373435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.255060 (E_RNA)
where:
Base-Base interactions energy: -420.388
where: short stacking energy: -170.162
Base-Backbone interact. energy: 0.486
local terms energy: -182.353408
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -40.032
flat angles C4'-P-C4' energy: -38.486
flat angles P-C4'-P energy: -29.840
tors. eta vs tors. theta energy: -45.161
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: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -571.761447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.761447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.799915 (E_RNA)
where:
Base-Base interactions energy: -403.761
where: short stacking energy: -161.935
Base-Backbone interact. energy: -0.068
local terms energy: -168.971103
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -36.675
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -533.670409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.670409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.494035 (E_RNA)
where:
Base-Base interactions energy: -383.253
where: short stacking energy: -167.606
Base-Backbone interact. energy: 3.755
local terms energy: -155.995445
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -709.832361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.832361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.901852 (E_RNA)
where:
Base-Base interactions energy: -488.967
where: short stacking energy: -198.452
Base-Backbone interact. energy: -2.455
local terms energy: -219.480266
where:
bonds (distance) C4'-P energy: -38.523
bonds (distance) P-C4' energy: -42.889
flat angles C4'-P-C4' energy: -46.636
flat angles P-C4'-P energy: -31.240
tors. eta vs tors. theta energy: -60.192
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: 2, replica: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -697.519476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.519476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.803415 (E_RNA)
where:
Base-Base interactions energy: -482.786
where: short stacking energy: -190.123
Base-Backbone interact. energy: 0.352
local terms energy: -215.369906
where:
bonds (distance) C4'-P energy: -43.749
bonds (distance) P-C4' energy: -42.593
flat angles C4'-P-C4' energy: -40.002
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -61.721
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: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -686.391543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.391543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.720030 (E_RNA)
where:
Base-Base interactions energy: -460.279
where: short stacking energy: -204.255
Base-Backbone interact. energy: -1.463
local terms energy: -224.977646
where:
bonds (distance) C4'-P energy: -43.341
bonds (distance) P-C4' energy: -47.018
flat angles C4'-P-C4' energy: -43.833
flat angles P-C4'-P energy: -27.574
tors. eta vs tors. theta energy: -63.211
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: 7
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -652.388018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.388018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.732966 (E_RNA)
where:
Base-Base interactions energy: -451.889
where: short stacking energy: -182.742
Base-Backbone interact. energy: -0.119
local terms energy: -201.724164
where:
bonds (distance) C4'-P energy: -40.067
bonds (distance) P-C4' energy: -37.112
flat angles C4'-P-C4' energy: -40.794
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -60.623
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -652.160154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.160154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.981749 (E_RNA)
where:
Base-Base interactions energy: -456.729
where: short stacking energy: -192.939
Base-Backbone interact. energy: -0.827
local terms energy: -195.426131
where:
bonds (distance) C4'-P energy: -37.921
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -41.438
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -54.971
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: 6, replica: 10
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -580.420226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.420226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.954843 (E_RNA)
where:
Base-Base interactions energy: -407.945
where: short stacking energy: -170.049
Base-Backbone interact. energy: -0.636
local terms energy: -172.374378
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -34.936
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -45.961
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: 6
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -597.804755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.804755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.685623 (E_RNA)
where:
Base-Base interactions energy: -422.342
where: short stacking energy: -174.203
Base-Backbone interact. energy: -0.252
local terms energy: -176.091736
where:
bonds (distance) C4'-P energy: -28.817
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -40.231
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -50.473
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: 8
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -585.115718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.115718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.458318 (E_RNA)
where:
Base-Base interactions energy: -406.561
where: short stacking energy: -164.321
Base-Backbone interact. energy: 0.554
local terms energy: -179.451678
where:
bonds (distance) C4'-P energy: -33.480
bonds (distance) P-C4' energy: -37.481
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -52.219
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: 329
Temperature: 1.300000
Total energy: -584.848430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.848430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.987672 (E_RNA)
where:
Base-Base interactions energy: -414.662
where: short stacking energy: -172.729
Base-Backbone interact. energy: -0.665
local terms energy: -170.660942
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -39.078
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -60.283
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -553.164707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.065010 (E_RNA)
where:
Base-Base interactions energy: -378.056
where: short stacking energy: -160.280
Base-Backbone interact. energy: 5.611
local terms energy: -181.620000
where:
bonds (distance) C4'-P energy: -37.278
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -38.000
flat angles P-C4'-P energy: -28.426
tors. eta vs tors. theta energy: -46.811
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: 1, replica: 9
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -705.163028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.163028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.528587 (E_RNA)
where:
Base-Base interactions energy: -491.522
where: short stacking energy: -190.106
Base-Backbone interact. energy: -0.578
local terms energy: -213.428897
where:
bonds (distance) C4'-P energy: -44.171
bonds (distance) P-C4' energy: -35.033
flat angles C4'-P-C4' energy: -44.823
flat angles P-C4'-P energy: -29.171
tors. eta vs tors. theta energy: -60.231
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: 1
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -697.033510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.033510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.349945 (E_RNA)
where:
Base-Base interactions energy: -471.267
where: short stacking energy: -196.704
Base-Backbone interact. energy: -1.642
local terms energy: -224.441502
where:
bonds (distance) C4'-P energy: -38.764
bonds (distance) P-C4' energy: -42.995
flat angles C4'-P-C4' energy: -45.248
flat angles P-C4'-P energy: -29.755
tors. eta vs tors. theta energy: -67.680
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: 2
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -690.654134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.654134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.436082 (E_RNA)
where:
Base-Base interactions energy: -476.693
where: short stacking energy: -186.990
Base-Backbone interact. energy: -0.276
local terms energy: -214.467757
where:
bonds (distance) C4'-P energy: -43.100
bonds (distance) P-C4' energy: -40.701
flat angles C4'-P-C4' energy: -46.882
flat angles P-C4'-P energy: -30.424
tors. eta vs tors. theta energy: -53.360
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: 4, replica: 7
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -653.752211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.752211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.283773 (E_RNA)
where:
Base-Base interactions energy: -454.089
where: short stacking energy: -182.516
Base-Backbone interact. energy: -0.920
local terms energy: -200.274749
where:
bonds (distance) C4'-P energy: -28.850
bonds (distance) P-C4' energy: -37.147
flat angles C4'-P-C4' energy: -42.867
flat angles P-C4'-P energy: -27.808
tors. eta vs tors. theta energy: -63.603
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: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -658.852280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.852280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.079942 (E_RNA)
where:
Base-Base interactions energy: -464.969
where: short stacking energy: -179.993
Base-Backbone interact. energy: -0.735
local terms energy: -193.375705
where:
bonds (distance) C4'-P energy: -33.782
bonds (distance) P-C4' energy: -37.134
flat angles C4'-P-C4' energy: -43.089
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -54.497
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: 6, replica: 10
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -613.612951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.612951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.390132 (E_RNA)
where:
Base-Base interactions energy: -427.489
where: short stacking energy: -177.910
Base-Backbone interact. energy: -1.007
local terms energy: -185.893831
where:
bonds (distance) C4'-P energy: -34.468
bonds (distance) P-C4' energy: -44.675
flat angles C4'-P-C4' energy: -35.509
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -46.924
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: 6
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -604.599338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.599338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.170943 (E_RNA)
where:
Base-Base interactions energy: -419.563
where: short stacking energy: -162.704
Base-Backbone interact. energy: 1.156
local terms energy: -186.764255
where:
bonds (distance) C4'-P energy: -32.709
bonds (distance) P-C4' energy: -40.793
flat angles C4'-P-C4' energy: -37.793
flat angles P-C4'-P energy: -31.302
tors. eta vs tors. theta energy: -44.168
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: 8
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -594.409707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.409707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.049323 (E_RNA)
where:
Base-Base interactions energy: -412.145
where: short stacking energy: -172.661
Base-Backbone interact. energy: -0.914
local terms energy: -181.990108
where:
bonds (distance) C4'-P energy: -30.666
bonds (distance) P-C4' energy: -32.466
flat angles C4'-P-C4' energy: -39.949
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -57.891
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: 3
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -541.457098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.457098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.759536 (E_RNA)
where:
Base-Base interactions energy: -371.423
where: short stacking energy: -138.850
Base-Backbone interact. energy: 0.427
local terms energy: -171.764016
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -39.247
flat angles P-C4'-P energy: -28.046
tors. eta vs tors. theta energy: -44.255
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: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -572.844501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.844501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.170650 (E_RNA)
where:
Base-Base interactions energy: -396.241
where: short stacking energy: -154.972
Base-Backbone interact. energy: 0.029
local terms energy: -177.958431
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -35.479
flat angles C4'-P-C4' energy: -37.752
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -49.836
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -711.188640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.188640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.605734 (E_RNA)
where:
Base-Base interactions energy: -504.751
where: short stacking energy: -198.157
Base-Backbone interact. energy: 0.505
local terms energy: -207.359189
where:
bonds (distance) C4'-P energy: -41.366
bonds (distance) P-C4' energy: -33.696
flat angles C4'-P-C4' energy: -47.443
flat angles P-C4'-P energy: -27.020
tors. eta vs tors. theta energy: -57.836
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -691.968894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.968894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.199828 (E_RNA)
where:
Base-Base interactions energy: -479.935
where: short stacking energy: -187.305
Base-Backbone interact. energy: -0.760
local terms energy: -211.505158
where:
bonds (distance) C4'-P energy: -40.886
bonds (distance) P-C4' energy: -34.719
flat angles C4'-P-C4' energy: -45.264
flat angles P-C4'-P energy: -34.444
tors. eta vs tors. theta energy: -56.192
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -668.957189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.957189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.435879 (E_RNA)
where:
Base-Base interactions energy: -467.123
where: short stacking energy: -193.387
Base-Backbone interact. energy: -0.308
local terms energy: -202.005422
where:
bonds (distance) C4'-P energy: -35.954
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -43.246
flat angles P-C4'-P energy: -28.907
tors. eta vs tors. theta energy: -61.127
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: 5
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -654.219215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.219215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.675264 (E_RNA)
where:
Base-Base interactions energy: -439.596
where: short stacking energy: -183.290
Base-Backbone interact. energy: -0.311
local terms energy: -214.768210
where:
bonds (distance) C4'-P energy: -41.662
bonds (distance) P-C4' energy: -38.022
flat angles C4'-P-C4' energy: -42.276
flat angles P-C4'-P energy: -32.410
tors. eta vs tors. theta energy: -60.398
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: 5, replica: 7
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -642.338020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.338020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.550164 (E_RNA)
where:
Base-Base interactions energy: -451.674
where: short stacking energy: -181.264
Base-Backbone interact. energy: -0.978
local terms energy: -189.898081
where:
bonds (distance) C4'-P energy: -36.533
bonds (distance) P-C4' energy: -37.544
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -30.130
tors. eta vs tors. theta energy: -55.903
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: 10
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -621.661863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.661863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.136847 (E_RNA)
where:
Base-Base interactions energy: -428.551
where: short stacking energy: -169.404
Base-Backbone interact. energy: -0.531
local terms energy: -193.055104
where:
bonds (distance) C4'-P energy: -35.312
bonds (distance) P-C4' energy: -38.578
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -32.141
tors. eta vs tors. theta energy: -53.026
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -603.944930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.944930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.622755 (E_RNA)
where:
Base-Base interactions energy: -426.510
where: short stacking energy: -162.281
Base-Backbone interact. energy: -0.122
local terms energy: -177.991549
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -39.833
flat angles C4'-P-C4' energy: -40.259
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -46.813
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: 331
Temperature: 1.250000
Total energy: -585.154238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.154238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.862326 (E_RNA)
where:
Base-Base interactions energy: -405.204
where: short stacking energy: -167.122
Base-Backbone interact. energy: -0.561
local terms energy: -180.097161
where:
bonds (distance) C4'-P energy: -30.378
bonds (distance) P-C4' energy: -37.465
flat angles C4'-P-C4' energy: -40.295
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -46.862
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: 331
Temperature: 1.300000
Total energy: -574.614606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.614606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.836341 (E_RNA)
where:
Base-Base interactions energy: -398.406
where: short stacking energy: -163.743
Base-Backbone interact. energy: -0.156
local terms energy: -177.274920
where:
bonds (distance) C4'-P energy: -38.507
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -38.907
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -581.081242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.081242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.118190 (E_RNA)
where:
Base-Base interactions energy: -415.158
where: short stacking energy: -179.315
Base-Backbone interact. energy: -0.031
local terms energy: -166.928949
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -57.300
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -705.403645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.403645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.247810 (E_RNA)
where:
Base-Base interactions energy: -473.549
where: short stacking energy: -198.037
Base-Backbone interact. energy: 1.345
local terms energy: -234.043953
where:
bonds (distance) C4'-P energy: -39.342
bonds (distance) P-C4' energy: -45.890
flat angles C4'-P-C4' energy: -48.011
flat angles P-C4'-P energy: -36.696
tors. eta vs tors. theta energy: -64.105
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: 332
Temperature: 0.950000
Total energy: -687.386229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.386229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.647156 (E_RNA)
where:
Base-Base interactions energy: -470.316
where: short stacking energy: -191.709
Base-Backbone interact. energy: 1.130
local terms energy: -218.460988
where:
bonds (distance) C4'-P energy: -43.165
bonds (distance) P-C4' energy: -40.841
flat angles C4'-P-C4' energy: -44.184
flat angles P-C4'-P energy: -28.499
tors. eta vs tors. theta energy: -61.772
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -690.927923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.927923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.066196 (E_RNA)
where:
Base-Base interactions energy: -478.015
where: short stacking energy: -190.530
Base-Backbone interact. energy: -0.160
local terms energy: -212.891697
where:
bonds (distance) C4'-P energy: -42.357
bonds (distance) P-C4' energy: -30.691
flat angles C4'-P-C4' energy: -43.147
flat angles P-C4'-P energy: -36.668
tors. eta vs tors. theta energy: -60.028
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -646.448736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.448736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.705347 (E_RNA)
where:
Base-Base interactions energy: -444.944
where: short stacking energy: -180.632
Base-Backbone interact. energy: 1.075
local terms energy: -202.836430
where:
bonds (distance) C4'-P energy: -41.959
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -40.703
flat angles P-C4'-P energy: -27.701
tors. eta vs tors. theta energy: -59.841
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: 7
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -648.013603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.013603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.324405 (E_RNA)
where:
Base-Base interactions energy: -452.314
where: short stacking energy: -184.504
Base-Backbone interact. energy: -1.535
local terms energy: -194.474809
where:
bonds (distance) C4'-P energy: -36.670
bonds (distance) P-C4' energy: -33.480
flat angles C4'-P-C4' energy: -38.173
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -61.396
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: 10
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -615.787678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.787678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.290095 (E_RNA)
where:
Base-Base interactions energy: -408.843
where: short stacking energy: -162.177
Base-Backbone interact. energy: -0.497
local terms energy: -207.949622
where:
bonds (distance) C4'-P energy: -39.550
bonds (distance) P-C4' energy: -41.201
flat angles C4'-P-C4' energy: -46.406
flat angles P-C4'-P energy: -26.643
tors. eta vs tors. theta energy: -54.149
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -604.078206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.078206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.921525 (E_RNA)
where:
Base-Base interactions energy: -416.077
where: short stacking energy: -168.163
Base-Backbone interact. energy: -0.811
local terms energy: -188.033613
where:
bonds (distance) C4'-P energy: -33.655
bonds (distance) P-C4' energy: -35.790
flat angles C4'-P-C4' energy: -40.931
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -50.879
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: 8, replica: 3
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -583.619292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.619292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.498974 (E_RNA)
where:
Base-Base interactions energy: -405.336
where: short stacking energy: -164.290
Base-Backbone interact. energy: 0.997
local terms energy: -180.159928
where:
bonds (distance) C4'-P energy: -34.783
bonds (distance) P-C4' energy: -37.588
flat angles C4'-P-C4' energy: -36.806
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -53.537
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: 4
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -569.305546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.305546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.459474 (E_RNA)
where:
Base-Base interactions energy: -406.967
where: short stacking energy: -155.423
Base-Backbone interact. energy: -0.419
local terms energy: -163.073449
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -33.203
flat angles C4'-P-C4' energy: -35.983
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -42.938
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -537.326615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.326615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.936322 (E_RNA)
where:
Base-Base interactions energy: -362.445
where: short stacking energy: -141.960
Base-Backbone interact. energy: -0.580
local terms energy: -175.911595
where:
bonds (distance) C4'-P energy: -36.767
bonds (distance) P-C4' energy: -37.134
flat angles C4'-P-C4' energy: -38.044
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -36.503
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -706.081156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.081156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.680388 (E_RNA)
where:
Base-Base interactions energy: -486.602
where: short stacking energy: -205.867
Base-Backbone interact. energy: -0.204
local terms energy: -219.875018
where:
bonds (distance) C4'-P energy: -40.589
bonds (distance) P-C4' energy: -40.588
flat angles C4'-P-C4' energy: -46.240
flat angles P-C4'-P energy: -31.446
tors. eta vs tors. theta energy: -61.012
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: 1
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -697.181337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.435586 (E_RNA)
where:
Base-Base interactions energy: -492.580
where: short stacking energy: -185.677
Base-Backbone interact. energy: -1.313
local terms energy: -203.543335
where:
bonds (distance) C4'-P energy: -41.323
bonds (distance) P-C4' energy: -39.821
flat angles C4'-P-C4' energy: -40.034
flat angles P-C4'-P energy: -27.168
tors. eta vs tors. theta energy: -55.198
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -666.829509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.153345 (E_RNA)
where:
Base-Base interactions energy: -464.176
where: short stacking energy: -196.537
Base-Backbone interact. energy: 0.521
local terms energy: -204.498745
where:
bonds (distance) C4'-P energy: -37.210
bonds (distance) P-C4' energy: -39.100
flat angles C4'-P-C4' energy: -40.269
flat angles P-C4'-P energy: -31.181
tors. eta vs tors. theta energy: -56.739
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: 4, replica: 5
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -660.336468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.336468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.964238 (E_RNA)
where:
Base-Base interactions energy: -449.241
where: short stacking energy: -192.117
Base-Backbone interact. energy: -0.165
local terms energy: -211.558041
where:
bonds (distance) C4'-P energy: -34.673
bonds (distance) P-C4' energy: -40.482
flat angles C4'-P-C4' energy: -44.334
flat angles P-C4'-P energy: -33.818
tors. eta vs tors. theta energy: -58.252
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -644.578812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.578812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.211629 (E_RNA)
where:
Base-Base interactions energy: -448.409
where: short stacking energy: -177.264
Base-Backbone interact. energy: 0.237
local terms energy: -197.040105
where:
bonds (distance) C4'-P energy: -38.448
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -42.180
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -54.232
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: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -633.751838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.751838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.060683 (E_RNA)
where:
Base-Base interactions energy: -446.065
where: short stacking energy: -183.114
Base-Backbone interact. energy: -0.352
local terms energy: -187.643585
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -27.217
flat angles C4'-P-C4' energy: -38.866
flat angles P-C4'-P energy: -31.602
tors. eta vs tors. theta energy: -57.780
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: 6
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -611.721389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.721389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.608213 (E_RNA)
where:
Base-Base interactions energy: -420.198
where: short stacking energy: -171.129
Base-Backbone interact. energy: -0.015
local terms energy: -192.395880
where:
bonds (distance) C4'-P energy: -40.174
bonds (distance) P-C4' energy: -37.576
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -29.803
tors. eta vs tors. theta energy: -46.703
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -614.946806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.946806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.386627 (E_RNA)
where:
Base-Base interactions energy: -411.354
where: short stacking energy: -163.304
Base-Backbone interact. energy: -0.739
local terms energy: -203.293831
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -36.892
flat angles C4'-P-C4' energy: -42.389
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -59.492
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: 3
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -564.122073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.122073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.217373 (E_RNA)
where:
Base-Base interactions energy: -375.729
where: short stacking energy: -147.167
Base-Backbone interact. energy: -0.494
local terms energy: -188.994315
where:
bonds (distance) C4'-P energy: -38.434
bonds (distance) P-C4' energy: -38.602
flat angles C4'-P-C4' energy: -40.410
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -520.194369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.194369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.052117 (E_RNA)
where:
Base-Base interactions energy: -365.180
where: short stacking energy: -147.616
Base-Backbone interact. energy: -0.393
local terms energy: -159.478806
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 4.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -722.178456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.178456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.448681 (E_RNA)
where:
Base-Base interactions energy: -511.382
where: short stacking energy: -206.448
Base-Backbone interact. energy: -0.453
local terms energy: -210.613751
where:
bonds (distance) C4'-P energy: -40.494
bonds (distance) P-C4' energy: -40.616
flat angles C4'-P-C4' energy: -44.360
flat angles P-C4'-P energy: -29.431
tors. eta vs tors. theta energy: -55.713
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: 2
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -696.684053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.256785 (E_RNA)
where:
Base-Base interactions energy: -486.186
where: short stacking energy: -192.222
Base-Backbone interact. energy: 0.919
local terms energy: -211.989327
where:
bonds (distance) C4'-P energy: -38.754
bonds (distance) P-C4' energy: -41.811
flat angles C4'-P-C4' energy: -42.372
flat angles P-C4'-P energy: -29.643
tors. eta vs tors. theta energy: -59.409
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: 3, replica: 5
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -677.963946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.963946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.233327 (E_RNA)
where:
Base-Base interactions energy: -459.083
where: short stacking energy: -192.530
Base-Backbone interact. energy: -2.966
local terms energy: -216.184474
where:
bonds (distance) C4'-P energy: -41.873
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -51.995
flat angles P-C4'-P energy: -28.965
tors. eta vs tors. theta energy: -63.618
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: 4, replica: 9
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -657.381288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.381288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.907648 (E_RNA)
where:
Base-Base interactions energy: -452.298
where: short stacking energy: -187.976
Base-Backbone interact. energy: -0.999
local terms energy: -204.609785
where:
bonds (distance) C4'-P energy: -39.265
bonds (distance) P-C4' energy: -39.124
flat angles C4'-P-C4' energy: -42.322
flat angles P-C4'-P energy: -27.585
tors. eta vs tors. theta energy: -56.313
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: 7
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -642.823985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.823985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.170353 (E_RNA)
where:
Base-Base interactions energy: -451.618
where: short stacking energy: -193.450
Base-Backbone interact. energy: -0.563
local terms energy: -190.989326
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -32.526
flat angles C4'-P-C4' energy: -43.204
flat angles P-C4'-P energy: -31.918
tors. eta vs tors. theta energy: -55.888
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: 6, replica: 10
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -615.584479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.584479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.841991 (E_RNA)
where:
Base-Base interactions energy: -426.399
where: short stacking energy: -182.216
Base-Backbone interact. energy: 0.097
local terms energy: -190.540677
where:
bonds (distance) C4'-P energy: -34.273
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -40.583
flat angles P-C4'-P energy: -32.917
tors. eta vs tors. theta energy: -50.896
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: 7, replica: 4
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -626.384986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.384986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.109975 (E_RNA)
where:
Base-Base interactions energy: -447.734
where: short stacking energy: -181.430
Base-Backbone interact. energy: -0.715
local terms energy: -178.660664
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -36.581
flat angles C4'-P-C4' energy: -42.848
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -57.590
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: 6
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -577.841163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.841163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.260921 (E_RNA)
where:
Base-Base interactions energy: -396.557
where: short stacking energy: -164.464
Base-Backbone interact. energy: -1.252
local terms energy: -180.451648
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -41.113
flat angles C4'-P-C4' energy: -38.885
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -46.126
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: 8
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -566.928472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.970876 (E_RNA)
where:
Base-Base interactions energy: -403.589
where: short stacking energy: -168.808
Base-Backbone interact. energy: -0.145
local terms energy: -166.236523
where:
bonds (distance) C4'-P energy: -35.687
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -12.324
tors. eta vs tors. theta energy: -53.490
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: 10, replica: 3
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -542.120242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.120242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.042213 (E_RNA)
where:
Base-Base interactions energy: -382.852
where: short stacking energy: -145.561
Base-Backbone interact. energy: 0.039
local terms energy: -160.229379
where:
bonds (distance) C4'-P energy: -36.385
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -34.253
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: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -713.994357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.994357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.230101 (E_RNA)
where:
Base-Base interactions energy: -497.973
where: short stacking energy: -198.565
Base-Backbone interact. energy: -0.404
local terms energy: -215.852575
where:
bonds (distance) C4'-P energy: -40.791
bonds (distance) P-C4' energy: -39.193
flat angles C4'-P-C4' energy: -46.730
flat angles P-C4'-P energy: -29.905
tors. eta vs tors. theta energy: -59.234
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: 2, replica: 2
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -706.620469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.620469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.945100 (E_RNA)
where:
Base-Base interactions energy: -493.853
where: short stacking energy: -200.045
Base-Backbone interact. energy: -0.679
local terms energy: -212.412548
where:
bonds (distance) C4'-P energy: -39.532
bonds (distance) P-C4' energy: -44.263
flat angles C4'-P-C4' energy: -44.736
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -61.079
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: 335
Temperature: 1.000000
Total energy: -669.885094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.885094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.437410 (E_RNA)
where:
Base-Base interactions energy: -465.715
where: short stacking energy: -193.435
Base-Backbone interact. energy: -0.455
local terms energy: -204.267227
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -38.437
flat angles C4'-P-C4' energy: -46.442
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -60.150
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -661.300750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.300750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.731527 (E_RNA)
where:
Base-Base interactions energy: -454.912
where: short stacking energy: -174.454
Base-Backbone interact. energy: 0.223
local terms energy: -207.042443
where:
bonds (distance) C4'-P energy: -35.835
bonds (distance) P-C4' energy: -38.007
flat angles C4'-P-C4' energy: -48.200
flat angles P-C4'-P energy: -31.063
tors. eta vs tors. theta energy: -53.938
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: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -639.104980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.104980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.367744 (E_RNA)
where:
Base-Base interactions energy: -446.710
where: short stacking energy: -170.574
Base-Backbone interact. energy: -0.466
local terms energy: -192.192105
where:
bonds (distance) C4'-P energy: -40.399
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -40.031
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -57.259
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: 4
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -625.526457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.526457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.477470 (E_RNA)
where:
Base-Base interactions energy: -441.202
where: short stacking energy: -181.902
Base-Backbone interact. energy: -0.482
local terms energy: -184.793950
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -37.004
flat angles P-C4'-P energy: -30.174
tors. eta vs tors. theta energy: -52.871
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -615.028560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.028560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.761575 (E_RNA)
where:
Base-Base interactions energy: -439.192
where: short stacking energy: -180.830
Base-Backbone interact. energy: 0.188
local terms energy: -176.757404
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -34.858
flat angles C4'-P-C4' energy: -40.655
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -51.232
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: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -551.185885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.185885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.551844 (E_RNA)
where:
Base-Base interactions energy: -390.638
where: short stacking energy: -159.683
Base-Backbone interact. energy: -0.463
local terms energy: -162.450979
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -40.787
flat angles P-C4'-P energy: -27.560
tors. eta vs tors. theta energy: -40.783
Dist. restrs. and SS energy: 2.366 (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: 335
Temperature: 1.300000
Total energy: -589.228009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.228009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.333140 (E_RNA)
where:
Base-Base interactions energy: -414.648
where: short stacking energy: -166.057
Base-Backbone interact. energy: -0.718
local terms energy: -174.967251
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -34.135
flat angles C4'-P-C4' energy: -44.806
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -51.604
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -554.728649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.728649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.146211 (E_RNA)
where:
Base-Base interactions energy: -394.416
where: short stacking energy: -156.197
Base-Backbone interact. energy: 0.097
local terms energy: -160.827849
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -36.608
flat angles P-C4'-P energy: -30.349
tors. eta vs tors. theta energy: -45.978
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: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -711.059315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.711525 (E_RNA)
where:
Base-Base interactions energy: -496.625
where: short stacking energy: -193.509
Base-Backbone interact. energy: 0.226
local terms energy: -215.312995
where:
bonds (distance) C4'-P energy: -42.117
bonds (distance) P-C4' energy: -41.189
flat angles C4'-P-C4' energy: -42.204
flat angles P-C4'-P energy: -28.993
tors. eta vs tors. theta energy: -60.811
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: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -698.865687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.865687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.640435 (E_RNA)
where:
Base-Base interactions energy: -480.317
where: short stacking energy: -193.365
Base-Backbone interact. energy: -0.724
local terms energy: -218.599651
where:
bonds (distance) C4'-P energy: -37.876
bonds (distance) P-C4' energy: -43.376
flat angles C4'-P-C4' energy: -45.167
flat angles P-C4'-P energy: -28.755
tors. eta vs tors. theta energy: -63.427
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -676.823753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.823753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.887143 (E_RNA)
where:
Base-Base interactions energy: -471.537
where: short stacking energy: -199.272
Base-Backbone interact. energy: -1.283
local terms energy: -204.067877
where:
bonds (distance) C4'-P energy: -39.792
bonds (distance) P-C4' energy: -38.831
flat angles C4'-P-C4' energy: -45.668
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -59.866
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -651.002958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.892252 (E_RNA)
where:
Base-Base interactions energy: -463.093
where: short stacking energy: -187.525
Base-Backbone interact. energy: 0.648
local terms energy: -189.447538
where:
bonds (distance) C4'-P energy: -36.668
bonds (distance) P-C4' energy: -37.702
flat angles C4'-P-C4' energy: -39.835
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -54.164
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: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -649.034855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.034855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.559627 (E_RNA)
where:
Base-Base interactions energy: -443.058
where: short stacking energy: -185.714
Base-Backbone interact. energy: -0.791
local terms energy: -205.710736
where:
bonds (distance) C4'-P energy: -34.528
bonds (distance) P-C4' energy: -39.527
flat angles C4'-P-C4' energy: -44.223
flat angles P-C4'-P energy: -29.129
tors. eta vs tors. theta energy: -58.304
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -625.728073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.728073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.359633 (E_RNA)
where:
Base-Base interactions energy: -430.450
where: short stacking energy: -180.816
Base-Backbone interact. energy: -1.916
local terms energy: -193.993617
where:
bonds (distance) C4'-P energy: -41.583
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -41.976
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -54.510
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -617.224322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.224322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.884292 (E_RNA)
where:
Base-Base interactions energy: -423.089
where: short stacking energy: -176.410
Base-Backbone interact. energy: -0.045
local terms energy: -194.750397
where:
bonds (distance) C4'-P energy: -43.288
bonds (distance) P-C4' energy: -35.340
flat angles C4'-P-C4' energy: -40.294
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -55.844
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -537.479348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.479348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.248436 (E_RNA)
where:
Base-Base interactions energy: -387.054
where: short stacking energy: -156.221
Base-Backbone interact. energy: -1.145
local terms energy: -151.048996
where:
bonds (distance) C4'-P energy: -33.625
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -38.154
flat angles P-C4'-P energy: -7.872
tors. eta vs tors. theta energy: -46.125
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -607.787969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.787969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.699567 (E_RNA)
where:
Base-Base interactions energy: -413.111
where: short stacking energy: -178.303
Base-Backbone interact. energy: -1.660
local terms energy: -193.928819
where:
bonds (distance) C4'-P energy: -33.164
bonds (distance) P-C4' energy: -33.145
flat angles C4'-P-C4' energy: -45.502
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -55.554
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: 10, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -567.567182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.567182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.351849 (E_RNA)
where:
Base-Base interactions energy: -386.497
where: short stacking energy: -153.665
Base-Backbone interact. energy: -0.791
local terms energy: -181.064234
where:
bonds (distance) C4'-P energy: -24.241
bonds (distance) P-C4' energy: -39.494
flat angles C4'-P-C4' energy: -37.084
flat angles P-C4'-P energy: -29.476
tors. eta vs tors. theta energy: -50.769
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: 337
Temperature: 0.900000
Total energy: -720.403034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.403034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.644330 (E_RNA)
where:
Base-Base interactions energy: -502.954
where: short stacking energy: -199.597
Base-Backbone interact. energy: -0.321
local terms energy: -217.369362
where:
bonds (distance) C4'-P energy: -43.399
bonds (distance) P-C4' energy: -38.482
flat angles C4'-P-C4' energy: -47.046
flat angles P-C4'-P energy: -29.872
tors. eta vs tors. theta energy: -58.569
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: 5
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -685.899493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.899493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.604737 (E_RNA)
where:
Base-Base interactions energy: -464.013
where: short stacking energy: -190.099
Base-Backbone interact. energy: -0.202
local terms energy: -222.389397
where:
bonds (distance) C4'-P energy: -43.619
bonds (distance) P-C4' energy: -42.578
flat angles C4'-P-C4' energy: -46.198
flat angles P-C4'-P energy: -33.909
tors. eta vs tors. theta energy: -56.086
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -676.477699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.477699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.711403 (E_RNA)
where:
Base-Base interactions energy: -475.204
where: short stacking energy: -191.940
Base-Backbone interact. energy: 2.272
local terms energy: -203.778509
where:
bonds (distance) C4'-P energy: -41.695
bonds (distance) P-C4' energy: -42.766
flat angles C4'-P-C4' energy: -38.290
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -55.314
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -661.473287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.473287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.929809 (E_RNA)
where:
Base-Base interactions energy: -452.000
where: short stacking energy: -191.499
Base-Backbone interact. energy: 1.069
local terms energy: -210.998964
where:
bonds (distance) C4'-P energy: -36.282
bonds (distance) P-C4' energy: -40.691
flat angles C4'-P-C4' energy: -44.257
flat angles P-C4'-P energy: -29.455
tors. eta vs tors. theta energy: -60.313
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: 337
Temperature: 1.100000
Total energy: -663.950268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.950268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.077602 (E_RNA)
where:
Base-Base interactions energy: -453.064
where: short stacking energy: -189.575
Base-Backbone interact. energy: -0.554
local terms energy: -211.459883
where:
bonds (distance) C4'-P energy: -33.868
bonds (distance) P-C4' energy: -40.316
flat angles C4'-P-C4' energy: -45.940
flat angles P-C4'-P energy: -31.137
tors. eta vs tors. theta energy: -60.199
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: 6, replica: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -632.876583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.269958 (E_RNA)
where:
Base-Base interactions energy: -456.682
where: short stacking energy: -176.829
Base-Backbone interact. energy: -0.141
local terms energy: -176.446916
where:
bonds (distance) C4'-P energy: -32.380
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -36.312
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -50.251
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: 337
Temperature: 1.200000
Total energy: -608.890982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.890982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.124060 (E_RNA)
where:
Base-Base interactions energy: -426.388
where: short stacking energy: -165.705
Base-Backbone interact. energy: -0.631
local terms energy: -183.105156
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -41.159
flat angles C4'-P-C4' energy: -38.395
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -47.066
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: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -607.607361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.607361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.165068 (E_RNA)
where:
Base-Base interactions energy: -426.627
where: short stacking energy: -167.666
Base-Backbone interact. energy: 0.419
local terms energy: -181.957394
where:
bonds (distance) C4'-P energy: -32.399
bonds (distance) P-C4' energy: -38.231
flat angles C4'-P-C4' energy: -37.505
flat angles P-C4'-P energy: -26.845
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -532.731525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.731525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.467022 (E_RNA)
where:
Base-Base interactions energy: -371.106
where: short stacking energy: -151.274
Base-Backbone interact. energy: -0.080
local terms energy: -163.280674
where:
bonds (distance) C4'-P energy: -33.618
bonds (distance) P-C4' energy: -31.222
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -37.575
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -544.756328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.756328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.706600 (E_RNA)
where:
Base-Base interactions energy: -385.566
where: short stacking energy: -160.035
Base-Backbone interact. energy: -1.047
local terms energy: -160.093345
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -38.871
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -52.104
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -702.488415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.488415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.185054 (E_RNA)
where:
Base-Base interactions energy: -493.957
where: short stacking energy: -193.854
Base-Backbone interact. energy: -2.424
local terms energy: -206.804046
where:
bonds (distance) C4'-P energy: -33.009
bonds (distance) P-C4' energy: -40.265
flat angles C4'-P-C4' energy: -42.619
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -60.112
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -678.812531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.812531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.297895 (E_RNA)
where:
Base-Base interactions energy: -465.386
where: short stacking energy: -192.942
Base-Backbone interact. energy: -1.167
local terms energy: -212.745332
where:
bonds (distance) C4'-P energy: -39.339
bonds (distance) P-C4' energy: -40.338
flat angles C4'-P-C4' energy: -44.927
flat angles P-C4'-P energy: -32.551
tors. eta vs tors. theta energy: -55.591
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: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -677.589326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.589326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.027589 (E_RNA)
where:
Base-Base interactions energy: -464.515
where: short stacking energy: -191.690
Base-Backbone interact. energy: 0.758
local terms energy: -214.270289
where:
bonds (distance) C4'-P energy: -37.408
bonds (distance) P-C4' energy: -41.910
flat angles C4'-P-C4' energy: -42.289
flat angles P-C4'-P energy: -30.874
tors. eta vs tors. theta energy: -61.788
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: 9
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -660.381437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.381437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.990807 (E_RNA)
where:
Base-Base interactions energy: -470.817
where: short stacking energy: -189.793
Base-Backbone interact. energy: -0.158
local terms energy: -190.015737
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -38.760
flat angles C4'-P-C4' energy: -40.146
flat angles P-C4'-P energy: -29.111
tors. eta vs tors. theta energy: -50.898
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: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -652.562966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.562966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.191512 (E_RNA)
where:
Base-Base interactions energy: -467.593
where: short stacking energy: -187.377
Base-Backbone interact. energy: -1.194
local terms energy: -184.404384
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -39.990
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -29.133
tors. eta vs tors. theta energy: -53.923
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: 338
Temperature: 1.150000
Total energy: -628.045886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.045886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.084422 (E_RNA)
where:
Base-Base interactions energy: -431.653
where: short stacking energy: -196.698
Base-Backbone interact. energy: -0.322
local terms energy: -197.109471
where:
bonds (distance) C4'-P energy: -38.800
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -34.404
flat angles P-C4'-P energy: -30.907
tors. eta vs tors. theta energy: -59.870
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: 7, replica: 8
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -615.951541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.951541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.188015 (E_RNA)
where:
Base-Base interactions energy: -428.338
where: short stacking energy: -180.009
Base-Backbone interact. energy: -1.060
local terms energy: -186.790496
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -26.382
flat angles C4'-P-C4' energy: -41.719
flat angles P-C4'-P energy: -29.108
tors. eta vs tors. theta energy: -60.151
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: 8, replica: 10
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -609.581600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.581600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.331039 (E_RNA)
where:
Base-Base interactions energy: -425.469
where: short stacking energy: -182.828
Base-Backbone interact. energy: -0.145
local terms energy: -184.717284
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -38.580
flat angles C4'-P-C4' energy: -40.432
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -50.688
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -536.199013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.431060 (E_RNA)
where:
Base-Base interactions energy: -372.788
where: short stacking energy: -141.857
Base-Backbone interact. energy: 0.662
local terms energy: -166.304895
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -43.685
flat angles P-C4'-P energy: -26.834
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -519.219962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.219962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.446834 (E_RNA)
where:
Base-Base interactions energy: -355.635
where: short stacking energy: -118.143
Base-Backbone interact. energy: -1.411
local terms energy: -163.400224
where:
bonds (distance) C4'-P energy: -33.990
bonds (distance) P-C4' energy: -33.131
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -29.179
tors. eta vs tors. theta energy: -35.877
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: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -708.345475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.549927 (E_RNA)
where:
Base-Base interactions energy: -487.541
where: short stacking energy: -190.404
Base-Backbone interact. energy: -0.870
local terms energy: -220.139699
where:
bonds (distance) C4'-P energy: -39.169
bonds (distance) P-C4' energy: -42.908
flat angles C4'-P-C4' energy: -48.844
flat angles P-C4'-P energy: -31.795
tors. eta vs tors. theta energy: -57.422
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -688.647200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.647200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.235328 (E_RNA)
where:
Base-Base interactions energy: -464.378
where: short stacking energy: -196.471
Base-Backbone interact. energy: -1.535
local terms energy: -223.322189
where:
bonds (distance) C4'-P energy: -42.244
bonds (distance) P-C4' energy: -37.402
flat angles C4'-P-C4' energy: -46.996
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -64.974
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: 3, replica: 2
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -682.259360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.259360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.367814 (E_RNA)
where:
Base-Base interactions energy: -474.346
where: short stacking energy: -197.550
Base-Backbone interact. energy: -0.875
local terms energy: -207.147466
where:
bonds (distance) C4'-P energy: -36.583
bonds (distance) P-C4' energy: -36.587
flat angles C4'-P-C4' energy: -45.302
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -60.365
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: 4, replica: 9
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -671.384173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.384173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.771435 (E_RNA)
where:
Base-Base interactions energy: -465.552
where: short stacking energy: -185.245
Base-Backbone interact. energy: -2.094
local terms energy: -204.125238
where:
bonds (distance) C4'-P energy: -43.336
bonds (distance) P-C4' energy: -41.654
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -57.327
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -650.136506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.136506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.633054 (E_RNA)
where:
Base-Base interactions energy: -442.468
where: short stacking energy: -176.517
Base-Backbone interact. energy: -0.384
local terms energy: -207.781539
where:
bonds (distance) C4'-P energy: -40.490
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -46.149
flat angles P-C4'-P energy: -30.566
tors. eta vs tors. theta energy: -57.172
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: 4
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -638.073780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.073780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.781090 (E_RNA)
where:
Base-Base interactions energy: -444.564
where: short stacking energy: -186.929
Base-Backbone interact. energy: 2.817
local terms energy: -197.034466
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -36.262
flat angles C4'-P-C4' energy: -46.216
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -54.954
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -614.556852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.556852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.973310 (E_RNA)
where:
Base-Base interactions energy: -426.790
where: short stacking energy: -177.895
Base-Backbone interact. energy: -0.274
local terms energy: -187.908873
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -44.516
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -51.481
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: 8, replica: 10
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -599.523696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.523696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.334147 (E_RNA)
where:
Base-Base interactions energy: -411.920
where: short stacking energy: -164.549
Base-Backbone interact. energy: 0.130
local terms energy: -188.544370
where:
bonds (distance) C4'-P energy: -34.151
bonds (distance) P-C4' energy: -35.887
flat angles C4'-P-C4' energy: -39.740
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -53.878
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: 9, replica: 6
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -571.395735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.395735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.364104 (E_RNA)
where:
Base-Base interactions energy: -397.627
where: short stacking energy: -157.317
Base-Backbone interact. energy: -1.927
local terms energy: -172.809887
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -41.338
flat angles P-C4'-P energy: -29.114
tors. eta vs tors. theta energy: -48.368
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: 10, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -557.399527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.399527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.007853 (E_RNA)
where:
Base-Base interactions energy: -379.005
where: short stacking energy: -155.947
Base-Backbone interact. energy: -1.015
local terms energy: -178.987851
where:
bonds (distance) C4'-P energy: -37.108
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -54.724
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -709.348705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.704712 (E_RNA)
where:
Base-Base interactions energy: -497.243
where: short stacking energy: -199.657
Base-Backbone interact. energy: -0.152
local terms energy: -212.309638
where:
bonds (distance) C4'-P energy: -38.373
bonds (distance) P-C4' energy: -43.690
flat angles C4'-P-C4' energy: -44.329
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -61.413
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -699.946915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.946915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.227377 (E_RNA)
where:
Base-Base interactions energy: -472.511
where: short stacking energy: -186.109
Base-Backbone interact. energy: -0.208
local terms energy: -227.508668
where:
bonds (distance) C4'-P energy: -47.054
bonds (distance) P-C4' energy: -44.321
flat angles C4'-P-C4' energy: -48.981
flat angles P-C4'-P energy: -28.016
tors. eta vs tors. theta energy: -59.137
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -687.528236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.528236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.058687 (E_RNA)
where:
Base-Base interactions energy: -469.154
where: short stacking energy: -186.039
Base-Backbone interact. energy: -0.561
local terms energy: -218.343869
where:
bonds (distance) C4'-P energy: -44.382
bonds (distance) P-C4' energy: -40.610
flat angles C4'-P-C4' energy: -42.769
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -63.631
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -654.528846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.528846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.330977 (E_RNA)
where:
Base-Base interactions energy: -467.667
where: short stacking energy: -185.844
Base-Backbone interact. energy: -2.153
local terms energy: -185.511146
where:
bonds (distance) C4'-P energy: -34.673
bonds (distance) P-C4' energy: -33.884
flat angles C4'-P-C4' energy: -44.650
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -53.835
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: 5, replica: 7
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -666.092761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.092761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.351939 (E_RNA)
where:
Base-Base interactions energy: -462.700
where: short stacking energy: -193.897
Base-Backbone interact. energy: -1.271
local terms energy: -202.381018
where:
bonds (distance) C4'-P energy: -35.054
bonds (distance) P-C4' energy: -43.237
flat angles C4'-P-C4' energy: -41.695
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -57.926
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: 4
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -639.289046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.289046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.905516 (E_RNA)
where:
Base-Base interactions energy: -446.087
where: short stacking energy: -174.769
Base-Backbone interact. energy: -0.477
local terms energy: -193.341517
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -37.465
flat angles C4'-P-C4' energy: -44.146
flat angles P-C4'-P energy: -27.662
tors. eta vs tors. theta energy: -53.917
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: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -608.328546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.328546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.617688 (E_RNA)
where:
Base-Base interactions energy: -425.074
where: short stacking energy: -171.592
Base-Backbone interact. energy: 0.972
local terms energy: -184.515262
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -39.847
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -28.395
tors. eta vs tors. theta energy: -54.137
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: 10
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -604.799869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.799869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.428831 (E_RNA)
where:
Base-Base interactions energy: -418.743
where: short stacking energy: -180.157
Base-Backbone interact. energy: -0.849
local terms energy: -186.836929
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -40.091
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -59.391
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -570.800957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.800957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.316532 (E_RNA)
where:
Base-Base interactions energy: -398.876
where: short stacking energy: -165.582
Base-Backbone interact. energy: 0.342
local terms energy: -172.782809
where:
bonds (distance) C4'-P energy: -32.300
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -37.901
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -48.725
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -539.880714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.880714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.894167 (E_RNA)
where:
Base-Base interactions energy: -370.263
where: short stacking energy: -153.631
Base-Backbone interact. energy: -0.277
local terms energy: -170.354418
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -38.676
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -49.356
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: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -712.492846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.492846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.929293 (E_RNA)
where:
Base-Base interactions energy: -495.396
where: short stacking energy: -194.296
Base-Backbone interact. energy: -0.744
local terms energy: -216.789056
where:
bonds (distance) C4'-P energy: -43.883
bonds (distance) P-C4' energy: -40.304
flat angles C4'-P-C4' energy: -42.614
flat angles P-C4'-P energy: -32.548
tors. eta vs tors. theta energy: -57.440
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: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -688.166467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.166467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.700341 (E_RNA)
where:
Base-Base interactions energy: -473.975
where: short stacking energy: -198.242
Base-Backbone interact. energy: -0.299
local terms energy: -214.426195
where:
bonds (distance) C4'-P energy: -36.152
bonds (distance) P-C4' energy: -38.859
flat angles C4'-P-C4' energy: -45.200
flat angles P-C4'-P energy: -30.517
tors. eta vs tors. theta energy: -63.698
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: 341
Temperature: 1.000000
Total energy: -665.813226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.813226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.474424 (E_RNA)
where:
Base-Base interactions energy: -457.924
where: short stacking energy: -187.106
Base-Backbone interact. energy: -0.772
local terms energy: -207.778608
where:
bonds (distance) C4'-P energy: -37.095
bonds (distance) P-C4' energy: -47.791
flat angles C4'-P-C4' energy: -39.725
flat angles P-C4'-P energy: -30.386
tors. eta vs tors. theta energy: -52.782
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: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -671.951074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.951074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.819495 (E_RNA)
where:
Base-Base interactions energy: -460.640
where: short stacking energy: -179.411
Base-Backbone interact. energy: 0.141
local terms energy: -212.320263
where:
bonds (distance) C4'-P energy: -40.052
bonds (distance) P-C4' energy: -42.124
flat angles C4'-P-C4' energy: -44.824
flat angles P-C4'-P energy: -27.540
tors. eta vs tors. theta energy: -57.780
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -655.501650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.501650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.091451 (E_RNA)
where:
Base-Base interactions energy: -457.449
where: short stacking energy: -188.946
Base-Backbone interact. energy: -2.247
local terms energy: -196.394818
where:
bonds (distance) C4'-P energy: -34.083
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -42.369
flat angles P-C4'-P energy: -31.220
tors. eta vs tors. theta energy: -57.855
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: 6, replica: 8
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -635.350556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.350556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.415179 (E_RNA)
where:
Base-Base interactions energy: -447.711
where: short stacking energy: -174.285
Base-Backbone interact. energy: -0.551
local terms energy: -187.153560
where:
bonds (distance) C4'-P energy: -33.065
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -41.450
flat angles P-C4'-P energy: -31.493
tors. eta vs tors. theta energy: -54.556
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: 7, replica: 4
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -628.148927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.471032 (E_RNA)
where:
Base-Base interactions energy: -433.405
where: short stacking energy: -175.114
Base-Backbone interact. energy: -0.211
local terms energy: -194.854664
where:
bonds (distance) C4'-P energy: -40.267
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -58.045
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: 8, replica: 3
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -591.565502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.565502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.575327 (E_RNA)
where:
Base-Base interactions energy: -406.177
where: short stacking energy: -173.937
Base-Backbone interact. energy: -0.531
local terms energy: -186.867112
where:
bonds (distance) C4'-P energy: -38.484
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -40.532
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -57.134
Dist. restrs. and SS energy: 2.010 (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: 10
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -585.321201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.321201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.595029 (E_RNA)
where:
Base-Base interactions energy: -411.298
where: short stacking energy: -165.192
Base-Backbone interact. energy: -0.280
local terms energy: -174.016539
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -46.555
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -46.042
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: 10, replica: 6
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -568.529926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.529926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.948884 (E_RNA)
where:
Base-Base interactions energy: -395.260
where: short stacking energy: -163.805
Base-Backbone interact. energy: -1.958
local terms energy: -172.730823
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -36.834
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -45.245
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -705.050443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.050443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.112777 (E_RNA)
where:
Base-Base interactions energy: -489.094
where: short stacking energy: -200.876
Base-Backbone interact. energy: -0.752
local terms energy: -215.266171
where:
bonds (distance) C4'-P energy: -40.673
bonds (distance) P-C4' energy: -43.783
flat angles C4'-P-C4' energy: -42.526
flat angles P-C4'-P energy: -30.136
tors. eta vs tors. theta energy: -58.148
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: 2, replica: 5
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -679.999196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.999196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.375423 (E_RNA)
where:
Base-Base interactions energy: -467.372
where: short stacking energy: -196.496
Base-Backbone interact. energy: -0.881
local terms energy: -212.122405
where:
bonds (distance) C4'-P energy: -39.131
bonds (distance) P-C4' energy: -43.216
flat angles C4'-P-C4' energy: -47.713
flat angles P-C4'-P energy: -31.325
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -680.673755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.294483 (E_RNA)
where:
Base-Base interactions energy: -467.136
where: short stacking energy: -198.663
Base-Backbone interact. energy: -0.101
local terms energy: -214.057268
where:
bonds (distance) C4'-P energy: -35.120
bonds (distance) P-C4' energy: -40.047
flat angles C4'-P-C4' energy: -46.192
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: -64.840
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -668.648757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.648757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.032022 (E_RNA)
where:
Base-Base interactions energy: -461.929
where: short stacking energy: -199.069
Base-Backbone interact. energy: 1.383
local terms energy: -208.485717
where:
bonds (distance) C4'-P energy: -41.588
bonds (distance) P-C4' energy: -41.003
flat angles C4'-P-C4' energy: -38.861
flat angles P-C4'-P energy: -29.526
tors. eta vs tors. theta energy: -57.509
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: 5, replica: 8
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -649.606646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.606646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.308278 (E_RNA)
where:
Base-Base interactions energy: -460.516
where: short stacking energy: -181.272
Base-Backbone interact. energy: -0.037
local terms energy: -189.755657
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -37.378
flat angles C4'-P-C4' energy: -41.351
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -59.587
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -642.889904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.889904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.559672 (E_RNA)
where:
Base-Base interactions energy: -450.341
where: short stacking energy: -185.976
Base-Backbone interact. energy: -0.927
local terms energy: -192.291142
where:
bonds (distance) C4'-P energy: -37.358
bonds (distance) P-C4' energy: -33.733
flat angles C4'-P-C4' energy: -40.177
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -56.717
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: 342
Temperature: 1.200000
Total energy: -592.519755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.519755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.078425 (E_RNA)
where:
Base-Base interactions energy: -408.701
where: short stacking energy: -170.036
Base-Backbone interact. energy: -0.650
local terms energy: -185.727692
where:
bonds (distance) C4'-P energy: -39.058
bonds (distance) P-C4' energy: -35.990
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -52.371
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: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -578.772464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.772464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.184700 (E_RNA)
where:
Base-Base interactions energy: -399.398
where: short stacking energy: -162.941
Base-Backbone interact. energy: -0.557
local terms energy: -181.229666
where:
bonds (distance) C4'-P energy: -37.388
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -41.765
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -46.961
Dist. restrs. and SS energy: 2.412 (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: 342
Temperature: 1.300000
Total energy: -577.623124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.623124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.460155 (E_RNA)
where:
Base-Base interactions energy: -400.403
where: short stacking energy: -155.128
Base-Backbone interact. energy: -0.193
local terms energy: -177.864468
where:
bonds (distance) C4'-P energy: -34.550
bonds (distance) P-C4' energy: -35.958
flat angles C4'-P-C4' energy: -41.372
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -46.030
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: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -532.387193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.387193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.854191 (E_RNA)
where:
Base-Base interactions energy: -367.152
where: short stacking energy: -148.326
Base-Backbone interact. energy: 0.647
local terms energy: -171.349167
where:
bonds (distance) C4'-P energy: -33.853
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -37.930
flat angles P-C4'-P energy: -27.895
tors. eta vs tors. theta energy: -42.654
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -716.935707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.935707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.396804 (E_RNA)
where:
Base-Base interactions energy: -506.847
where: short stacking energy: -191.618
Base-Backbone interact. energy: -0.503
local terms energy: -210.047566
where:
bonds (distance) C4'-P energy: -40.487
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -46.755
flat angles P-C4'-P energy: -28.078
tors. eta vs tors. theta energy: -57.703
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -690.879653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.879653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.133027 (E_RNA)
where:
Base-Base interactions energy: -479.356
where: short stacking energy: -205.845
Base-Backbone interact. energy: -0.639
local terms energy: -211.137831
where:
bonds (distance) C4'-P energy: -35.507
bonds (distance) P-C4' energy: -40.923
flat angles C4'-P-C4' energy: -46.486
flat angles P-C4'-P energy: -31.506
tors. eta vs tors. theta energy: -56.715
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: 5
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -672.558364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.558364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.497952 (E_RNA)
where:
Base-Base interactions energy: -459.063
where: short stacking energy: -198.976
Base-Backbone interact. energy: -1.806
local terms energy: -212.629136
where:
bonds (distance) C4'-P energy: -39.627
bonds (distance) P-C4' energy: -40.457
flat angles C4'-P-C4' energy: -47.621
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -57.715
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -659.663945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.385985 (E_RNA)
where:
Base-Base interactions energy: -453.719
where: short stacking energy: -190.503
Base-Backbone interact. energy: 0.270
local terms energy: -206.937195
where:
bonds (distance) C4'-P energy: -39.574
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -44.050
flat angles P-C4'-P energy: -29.533
tors. eta vs tors. theta energy: -62.220
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -645.801987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.626675 (E_RNA)
where:
Base-Base interactions energy: -463.087
where: short stacking energy: -181.323
Base-Backbone interact. energy: -0.598
local terms energy: -182.942304
where:
bonds (distance) C4'-P energy: -26.650
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -47.949
flat angles P-C4'-P energy: -29.426
tors. eta vs tors. theta energy: -54.540
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -626.855302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.855302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.166042 (E_RNA)
where:
Base-Base interactions energy: -437.051
where: short stacking energy: -171.051
Base-Backbone interact. energy: 0.787
local terms energy: -190.901542
where:
bonds (distance) C4'-P energy: -36.446
bonds (distance) P-C4' energy: -38.109
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -27.323
tors. eta vs tors. theta energy: -50.798
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: 7, replica: 7
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -606.558528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.497417 (E_RNA)
where:
Base-Base interactions energy: -430.733
where: short stacking energy: -185.695
Base-Backbone interact. energy: -0.611
local terms energy: -176.153571
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -39.711
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -48.530
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: 8, replica: 10
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -591.117123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.117123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.797155 (E_RNA)
where:
Base-Base interactions energy: -400.477
where: short stacking energy: -169.783
Base-Backbone interact. energy: -0.040
local terms energy: -191.279973
where:
bonds (distance) C4'-P energy: -33.908
bonds (distance) P-C4' energy: -32.832
flat angles C4'-P-C4' energy: -46.052
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -52.645
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: 9, replica: 4
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -570.345429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.345429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.062621 (E_RNA)
where:
Base-Base interactions energy: -403.054
where: short stacking energy: -148.038
Base-Backbone interact. energy: 3.074
local terms energy: -174.083200
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -37.762
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -27.908
tors. eta vs tors. theta energy: -51.957
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: 10, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -561.966729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.966729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.981861 (E_RNA)
where:
Base-Base interactions energy: -398.191
where: short stacking energy: -164.178
Base-Backbone interact. energy: -0.934
local terms energy: -163.856846
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -35.605
flat angles C4'-P-C4' energy: -37.990
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -45.466
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: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -710.895396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.895396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.506483 (E_RNA)
where:
Base-Base interactions energy: -505.278
where: short stacking energy: -193.414
Base-Backbone interact. energy: -0.575
local terms energy: -205.653455
where:
bonds (distance) C4'-P energy: -43.631
bonds (distance) P-C4' energy: -34.136
flat angles C4'-P-C4' energy: -44.894
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -57.334
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -695.120342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.692467 (E_RNA)
where:
Base-Base interactions energy: -477.994
where: short stacking energy: -194.762
Base-Backbone interact. energy: -1.197
local terms energy: -216.501991
where:
bonds (distance) C4'-P energy: -37.522
bonds (distance) P-C4' energy: -42.618
flat angles C4'-P-C4' energy: -46.072
flat angles P-C4'-P energy: -29.793
tors. eta vs tors. theta energy: -60.497
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -686.671359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.671359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.128131 (E_RNA)
where:
Base-Base interactions energy: -479.280
where: short stacking energy: -198.724
Base-Backbone interact. energy: -1.924
local terms energy: -205.924128
where:
bonds (distance) C4'-P energy: -31.934
bonds (distance) P-C4' energy: -39.525
flat angles C4'-P-C4' energy: -44.427
flat angles P-C4'-P energy: -31.033
tors. eta vs tors. theta energy: -59.005
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -659.594956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.594956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.919525 (E_RNA)
where:
Base-Base interactions energy: -461.040
where: short stacking energy: -189.550
Base-Backbone interact. energy: -0.309
local terms energy: -198.570969
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -46.754
flat angles P-C4'-P energy: -33.777
tors. eta vs tors. theta energy: -57.757
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: 3
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -621.753511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.753511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.452358 (E_RNA)
where:
Base-Base interactions energy: -430.772
where: short stacking energy: -165.648
Base-Backbone interact. energy: -1.508
local terms energy: -190.171638
where:
bonds (distance) C4'-P energy: -43.452
bonds (distance) P-C4' energy: -31.702
flat angles C4'-P-C4' energy: -37.930
flat angles P-C4'-P energy: -27.762
tors. eta vs tors. theta energy: -49.325
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -638.497254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.497254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.086088 (E_RNA)
where:
Base-Base interactions energy: -441.771
where: short stacking energy: -180.974
Base-Backbone interact. energy: 2.470
local terms energy: -199.784917
where:
bonds (distance) C4'-P energy: -37.950
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -45.157
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -56.927
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: 7, replica: 7
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -626.450642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.450642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.772046 (E_RNA)
where:
Base-Base interactions energy: -429.125
where: short stacking energy: -181.369
Base-Backbone interact. energy: 1.109
local terms energy: -198.755482
where:
bonds (distance) C4'-P energy: -39.291
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -43.825
flat angles P-C4'-P energy: -33.135
tors. eta vs tors. theta energy: -54.823
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -580.938069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.024189 (E_RNA)
where:
Base-Base interactions energy: -409.313
where: short stacking energy: -156.919
Base-Backbone interact. energy: -0.077
local terms energy: -172.634164
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -38.138
flat angles C4'-P-C4' energy: -38.836
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -46.739
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: 9, replica: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -574.962507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.962507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.198335 (E_RNA)
where:
Base-Base interactions energy: -411.574
where: short stacking energy: -170.849
Base-Backbone interact. energy: -0.787
local terms energy: -163.836876
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -18.044
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -535.378498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.378498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.466056 (E_RNA)
where:
Base-Base interactions energy: -377.906
where: short stacking energy: -145.962
Base-Backbone interact. energy: -1.552
local terms energy: -162.008269
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -37.152
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -724.759476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.759476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.937655 (E_RNA)
where:
Base-Base interactions energy: -506.278
where: short stacking energy: -189.832
Base-Backbone interact. energy: -0.537
local terms energy: -218.122759
where:
bonds (distance) C4'-P energy: -42.675
bonds (distance) P-C4' energy: -45.225
flat angles C4'-P-C4' energy: -43.645
flat angles P-C4'-P energy: -27.309
tors. eta vs tors. theta energy: -59.268
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -698.701514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.701514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.061395 (E_RNA)
where:
Base-Base interactions energy: -475.771
where: short stacking energy: -182.239
Base-Backbone interact. energy: -0.153
local terms energy: -223.137036
where:
bonds (distance) C4'-P energy: -36.652
bonds (distance) P-C4' energy: -47.030
flat angles C4'-P-C4' energy: -44.659
flat angles P-C4'-P energy: -35.813
tors. eta vs tors. theta energy: -58.983
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -668.844659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.514271 (E_RNA)
where:
Base-Base interactions energy: -463.885
where: short stacking energy: -183.384
Base-Backbone interact. energy: 0.393
local terms energy: -206.021643
where:
bonds (distance) C4'-P energy: -39.632
bonds (distance) P-C4' energy: -38.288
flat angles C4'-P-C4' energy: -39.057
flat angles P-C4'-P energy: -30.690
tors. eta vs tors. theta energy: -58.354
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: 5
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -670.775730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.775730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.494942 (E_RNA)
where:
Base-Base interactions energy: -463.722
where: short stacking energy: -197.227
Base-Backbone interact. energy: -0.449
local terms energy: -207.323510
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -42.771
flat angles C4'-P-C4' energy: -44.848
flat angles P-C4'-P energy: -27.860
tors. eta vs tors. theta energy: -57.445
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: 5, replica: 3
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -644.716109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.716109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.112612 (E_RNA)
where:
Base-Base interactions energy: -454.535
where: short stacking energy: -174.058
Base-Backbone interact. energy: -0.284
local terms energy: -192.294128
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -36.621
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -55.835
Dist. restrs. and SS energy: 2.397 (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: 7
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -639.332572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.332572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.566307 (E_RNA)
where:
Base-Base interactions energy: -453.653
where: short stacking energy: -180.333
Base-Backbone interact. energy: -0.925
local terms energy: -184.987537
where:
bonds (distance) C4'-P energy: -35.042
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -25.793
tors. eta vs tors. theta energy: -55.668
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: 7, replica: 8
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -618.411999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.166575 (E_RNA)
where:
Base-Base interactions energy: -441.773
where: short stacking energy: -185.576
Base-Backbone interact. energy: -0.501
local terms energy: -176.892984
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -41.222
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -53.426
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -602.198646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.198646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.311930 (E_RNA)
where:
Base-Base interactions energy: -416.103
where: short stacking energy: -168.742
Base-Backbone interact. energy: -0.265
local terms energy: -186.943986
where:
bonds (distance) C4'-P energy: -34.463
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -36.419
flat angles P-C4'-P energy: -24.526
tors. eta vs tors. theta energy: -62.008
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -578.210723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.210723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.610070 (E_RNA)
where:
Base-Base interactions energy: -417.434
where: short stacking energy: -173.158
Base-Backbone interact. energy: -0.213
local terms energy: -160.962945
where:
bonds (distance) C4'-P energy: -33.743
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -43.558
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: 10, replica: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -559.694132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.694132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.133102 (E_RNA)
where:
Base-Base interactions energy: -391.352
where: short stacking energy: -154.845
Base-Backbone interact. energy: 0.096
local terms energy: -169.876929
where:
bonds (distance) C4'-P energy: -30.537
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -50.218
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: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -701.740558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.740558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.206836 (E_RNA)
where:
Base-Base interactions energy: -488.944
where: short stacking energy: -199.620
Base-Backbone interact. energy: -0.859
local terms energy: -212.402983
where:
bonds (distance) C4'-P energy: -43.586
bonds (distance) P-C4' energy: -39.240
flat angles C4'-P-C4' energy: -43.177
flat angles P-C4'-P energy: -27.352
tors. eta vs tors. theta energy: -59.047
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -714.934954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.934954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.135056 (E_RNA)
where:
Base-Base interactions energy: -507.718
where: short stacking energy: -194.927
Base-Backbone interact. energy: -0.124
local terms energy: -207.293166
where:
bonds (distance) C4'-P energy: -37.446
bonds (distance) P-C4' energy: -41.955
flat angles C4'-P-C4' energy: -42.439
flat angles P-C4'-P energy: -31.828
tors. eta vs tors. theta energy: -53.626
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: 9
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -684.477767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.477767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.938176 (E_RNA)
where:
Base-Base interactions energy: -470.539
where: short stacking energy: -196.937
Base-Backbone interact. energy: -0.410
local terms energy: -213.990162
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -41.580
flat angles C4'-P-C4' energy: -46.158
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -68.995
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -658.776062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.776062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.317640 (E_RNA)
where:
Base-Base interactions energy: -453.637
where: short stacking energy: -197.718
Base-Backbone interact. energy: 0.816
local terms energy: -206.496396
where:
bonds (distance) C4'-P energy: -36.113
bonds (distance) P-C4' energy: -39.007
flat angles C4'-P-C4' energy: -43.357
flat angles P-C4'-P energy: -27.905
tors. eta vs tors. theta energy: -60.114
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -657.615456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.615456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.732485 (E_RNA)
where:
Base-Base interactions energy: -463.041
where: short stacking energy: -189.358
Base-Backbone interact. energy: -0.942
local terms energy: -194.749604
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -40.805
flat angles C4'-P-C4' energy: -45.243
flat angles P-C4'-P energy: -28.840
tors. eta vs tors. theta energy: -50.472
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: 6, replica: 7
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -640.574457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.574457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.428462 (E_RNA)
where:
Base-Base interactions energy: -439.593
where: short stacking energy: -182.196
Base-Backbone interact. energy: -0.681
local terms energy: -201.154161
where:
bonds (distance) C4'-P energy: -38.705
bonds (distance) P-C4' energy: -40.988
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -32.566
tors. eta vs tors. theta energy: -56.491
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: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -610.425796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.425796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.041331 (E_RNA)
where:
Base-Base interactions energy: -429.275
where: short stacking energy: -170.576
Base-Backbone interact. energy: -0.359
local terms energy: -181.407875
where:
bonds (distance) C4'-P energy: -31.435
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -40.248
flat angles P-C4'-P energy: -31.583
tors. eta vs tors. theta energy: -50.004
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: 346
Temperature: 1.250000
Total energy: -571.985377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.985377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.734103 (E_RNA)
where:
Base-Base interactions energy: -407.024
where: short stacking energy: -170.422
Base-Backbone interact. energy: -0.513
local terms energy: -166.197555
where:
bonds (distance) C4'-P energy: -33.813
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -43.835
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -572.069587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.069587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.175395 (E_RNA)
where:
Base-Base interactions energy: -411.063
where: short stacking energy: -156.968
Base-Backbone interact. energy: -2.384
local terms energy: -159.727623
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -38.266
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -52.147
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: 10, replica: 10
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -569.799649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.799649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.156100 (E_RNA)
where:
Base-Base interactions energy: -410.190
where: short stacking energy: -148.218
Base-Backbone interact. energy: -0.154
local terms energy: -159.811997
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -48.743
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: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -694.067838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.067838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.177246 (E_RNA)
where:
Base-Base interactions energy: -477.030
where: short stacking energy: -195.018
Base-Backbone interact. energy: -1.446
local terms energy: -215.702170
where:
bonds (distance) C4'-P energy: -40.526
bonds (distance) P-C4' energy: -40.181
flat angles C4'-P-C4' energy: -45.401
flat angles P-C4'-P energy: -31.604
tors. eta vs tors. theta energy: -57.989
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: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -708.087653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.087653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.458844 (E_RNA)
where:
Base-Base interactions energy: -505.597
where: short stacking energy: -197.913
Base-Backbone interact. energy: -0.560
local terms energy: -202.301478
where:
bonds (distance) C4'-P energy: -39.627
bonds (distance) P-C4' energy: -33.292
flat angles C4'-P-C4' energy: -41.653
flat angles P-C4'-P energy: -30.673
tors. eta vs tors. theta energy: -57.056
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -672.159389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.159389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.475840 (E_RNA)
where:
Base-Base interactions energy: -463.399
where: short stacking energy: -192.838
Base-Backbone interact. energy: -1.318
local terms energy: -207.758774
where:
bonds (distance) C4'-P energy: -36.102
bonds (distance) P-C4' energy: -40.167
flat angles C4'-P-C4' energy: -41.608
flat angles P-C4'-P energy: -33.779
tors. eta vs tors. theta energy: -56.102
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: 4, replica: 3
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -645.269308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.269308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.020878 (E_RNA)
where:
Base-Base interactions energy: -445.150
where: short stacking energy: -176.306
Base-Backbone interact. energy: -1.823
local terms energy: -199.047818
where:
bonds (distance) C4'-P energy: -41.371
bonds (distance) P-C4' energy: -36.108
flat angles C4'-P-C4' energy: -45.210
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -57.521
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: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -652.341291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.341291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.198412 (E_RNA)
where:
Base-Base interactions energy: -449.495
where: short stacking energy: -191.762
Base-Backbone interact. energy: 5.427
local terms energy: -209.129960
where:
bonds (distance) C4'-P energy: -38.088
bonds (distance) P-C4' energy: -42.098
flat angles C4'-P-C4' energy: -43.569
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -56.780
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: 6, replica: 6
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -628.809352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.809352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.452825 (E_RNA)
where:
Base-Base interactions energy: -421.114
where: short stacking energy: -177.137
Base-Backbone interact. energy: -0.814
local terms energy: -207.524472
where:
bonds (distance) C4'-P energy: -37.400
bonds (distance) P-C4' energy: -42.633
flat angles C4'-P-C4' energy: -46.326
flat angles P-C4'-P energy: -29.092
tors. eta vs tors. theta energy: -52.073
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: 7
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -618.616195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.616195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.252660 (E_RNA)
where:
Base-Base interactions energy: -428.448
where: short stacking energy: -174.389
Base-Backbone interact. energy: -0.689
local terms energy: -190.115731
where:
bonds (distance) C4'-P energy: -35.435
bonds (distance) P-C4' energy: -34.394
flat angles C4'-P-C4' energy: -41.873
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -52.317
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: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -564.095422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.095422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.753440 (E_RNA)
where:
Base-Base interactions energy: -408.579
where: short stacking energy: -157.611
Base-Backbone interact. energy: 2.040
local terms energy: -158.214606
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -34.362
flat angles C4'-P-C4' energy: -37.880
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -41.974
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: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -581.073755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.073755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.450032 (E_RNA)
where:
Base-Base interactions energy: -405.700
where: short stacking energy: -163.276
Base-Backbone interact. energy: -0.917
local terms energy: -175.833044
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -33.032
flat angles C4'-P-C4' energy: -41.423
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -52.054
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -562.354106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.354106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.294687 (E_RNA)
where:
Base-Base interactions energy: -385.246
where: short stacking energy: -159.917
Base-Backbone interact. energy: -1.655
local terms energy: -177.393370
where:
bonds (distance) C4'-P energy: -37.401
bonds (distance) P-C4' energy: -33.424
flat angles C4'-P-C4' energy: -39.850
flat angles P-C4'-P energy: -17.037
tors. eta vs tors. theta energy: -49.681
Dist. restrs. and SS energy: 1.941 (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: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -712.773146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.773146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.908470 (E_RNA)
where:
Base-Base interactions energy: -489.958
where: short stacking energy: -200.254
Base-Backbone interact. energy: -0.983
local terms energy: -221.967573
where:
bonds (distance) C4'-P energy: -38.833
bonds (distance) P-C4' energy: -43.510
flat angles C4'-P-C4' energy: -42.006
flat angles P-C4'-P energy: -35.244
tors. eta vs tors. theta energy: -62.375
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -688.690749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.690749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.474524 (E_RNA)
where:
Base-Base interactions energy: -489.084
where: short stacking energy: -204.636
Base-Backbone interact. energy: -0.618
local terms energy: -199.772672
where:
bonds (distance) C4'-P energy: -37.148
bonds (distance) P-C4' energy: -36.448
flat angles C4'-P-C4' energy: -40.309
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -60.036
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: 3, replica: 9
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -686.057335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.057335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.665477 (E_RNA)
where:
Base-Base interactions energy: -476.878
where: short stacking energy: -197.083
Base-Backbone interact. energy: 0.192
local terms energy: -209.979364
where:
bonds (distance) C4'-P energy: -40.253
bonds (distance) P-C4' energy: -42.791
flat angles C4'-P-C4' energy: -40.275
flat angles P-C4'-P energy: -29.648
tors. eta vs tors. theta energy: -57.013
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -652.165476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.165476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.925597 (E_RNA)
where:
Base-Base interactions energy: -462.230
where: short stacking energy: -185.389
Base-Backbone interact. energy: -0.807
local terms energy: -189.888429
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -36.172
flat angles C4'-P-C4' energy: -44.704
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -54.446
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -645.948714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.948714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.927158 (E_RNA)
where:
Base-Base interactions energy: -449.309
where: short stacking energy: -188.118
Base-Backbone interact. energy: 1.039
local terms energy: -198.657709
where:
bonds (distance) C4'-P energy: -36.249
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -44.038
flat angles P-C4'-P energy: -29.763
tors. eta vs tors. theta energy: -54.538
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: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -628.801470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.801470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.317214 (E_RNA)
where:
Base-Base interactions energy: -447.046
where: short stacking energy: -175.047
Base-Backbone interact. energy: -0.265
local terms energy: -182.005477
where:
bonds (distance) C4'-P energy: -33.339
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -41.001
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -61.519
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: 7, replica: 7
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -627.708104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.708104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.234673 (E_RNA)
where:
Base-Base interactions energy: -425.803
where: short stacking energy: -176.534
Base-Backbone interact. energy: -1.847
local terms energy: -200.584213
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -36.423
flat angles C4'-P-C4' energy: -48.280
flat angles P-C4'-P energy: -29.359
tors. eta vs tors. theta energy: -57.584
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: 8, replica: 4
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -575.958671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.958671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.011440 (E_RNA)
where:
Base-Base interactions energy: -400.921
where: short stacking energy: -157.964
Base-Backbone interact. energy: -0.856
local terms energy: -175.234821
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -38.307
flat angles C4'-P-C4' energy: -41.234
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -44.095
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: 9, replica: 10
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -599.868236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.868236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.314204 (E_RNA)
where:
Base-Base interactions energy: -419.519
where: short stacking energy: -174.875
Base-Backbone interact. energy: 0.114
local terms energy: -180.909787
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -24.842
flat angles C4'-P-C4' energy: -41.695
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -55.395
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: 10, replica: 8
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -567.737407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.737407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.475806 (E_RNA)
where:
Base-Base interactions energy: -398.471
where: short stacking energy: -146.176
Base-Backbone interact. energy: -0.461
local terms energy: -169.543811
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -27.965
tors. eta vs tors. theta energy: -50.136
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: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -711.891260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.891260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.221010 (E_RNA)
where:
Base-Base interactions energy: -497.042
where: short stacking energy: -198.654
Base-Backbone interact. energy: -0.698
local terms energy: -214.481227
where:
bonds (distance) C4'-P energy: -33.145
bonds (distance) P-C4' energy: -46.169
flat angles C4'-P-C4' energy: -45.931
flat angles P-C4'-P energy: -30.505
tors. eta vs tors. theta energy: -58.731
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: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -680.155260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.155260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.406214 (E_RNA)
where:
Base-Base interactions energy: -470.637
where: short stacking energy: -191.709
Base-Backbone interact. energy: -0.471
local terms energy: -209.298783
where:
bonds (distance) C4'-P energy: -33.258
bonds (distance) P-C4' energy: -38.688
flat angles C4'-P-C4' energy: -45.199
flat angles P-C4'-P energy: -33.617
tors. eta vs tors. theta energy: -58.537
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: 3, replica: 2
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -688.657159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.262844 (E_RNA)
where:
Base-Base interactions energy: -485.940
where: short stacking energy: -194.186
Base-Backbone interact. energy: -0.574
local terms energy: -202.748920
where:
bonds (distance) C4'-P energy: -35.657
bonds (distance) P-C4' energy: -37.053
flat angles C4'-P-C4' energy: -48.569
flat angles P-C4'-P energy: -26.506
tors. eta vs tors. theta energy: -54.964
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -658.290009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.290009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.492176 (E_RNA)
where:
Base-Base interactions energy: -455.470
where: short stacking energy: -186.719
Base-Backbone interact. energy: -0.498
local terms energy: -202.524525
where:
bonds (distance) C4'-P energy: -34.742
bonds (distance) P-C4' energy: -40.793
flat angles C4'-P-C4' energy: -44.431
flat angles P-C4'-P energy: -26.374
tors. eta vs tors. theta energy: -56.184
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -650.199166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.199166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.002182 (E_RNA)
where:
Base-Base interactions energy: -462.049
where: short stacking energy: -193.861
Base-Backbone interact. energy: -0.334
local terms energy: -188.619793
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -36.089
flat angles C4'-P-C4' energy: -40.172
flat angles P-C4'-P energy: -30.108
tors. eta vs tors. theta energy: -56.683
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -619.672464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.672464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.325418 (E_RNA)
where:
Base-Base interactions energy: -430.611
where: short stacking energy: -182.762
Base-Backbone interact. energy: -0.905
local terms energy: -188.809406
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -31.731
flat angles C4'-P-C4' energy: -40.852
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -62.074
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -606.054323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.054323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.170592 (E_RNA)
where:
Base-Base interactions energy: -416.116
where: short stacking energy: -169.894
Base-Backbone interact. energy: -1.642
local terms energy: -189.412343
where:
bonds (distance) C4'-P energy: -29.772
bonds (distance) P-C4' energy: -42.680
flat angles C4'-P-C4' energy: -41.909
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -589.543017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.543017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.256538 (E_RNA)
where:
Base-Base interactions energy: -415.210
where: short stacking energy: -153.852
Base-Backbone interact. energy: 0.074
local terms energy: -175.120318
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -38.677
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -29.241
tors. eta vs tors. theta energy: -45.568
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: 4
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -557.079229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.079229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.171667 (E_RNA)
where:
Base-Base interactions energy: -377.114
where: short stacking energy: -153.396
Base-Backbone interact. energy: -0.781
local terms energy: -184.276281
where:
bonds (distance) C4'-P energy: -38.743
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -47.591
flat angles P-C4'-P energy: -25.368
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 5.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -563.182510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.918568 (E_RNA)
where:
Base-Base interactions energy: -399.255
where: short stacking energy: -168.391
Base-Backbone interact. energy: 0.086
local terms energy: -164.749878
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -34.691
flat angles C4'-P-C4' energy: -36.512
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -722.466218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.979735 (E_RNA)
where:
Base-Base interactions energy: -505.813
where: short stacking energy: -209.303
Base-Backbone interact. energy: -0.336
local terms energy: -216.830499
where:
bonds (distance) C4'-P energy: -37.552
bonds (distance) P-C4' energy: -39.966
flat angles C4'-P-C4' energy: -44.386
flat angles P-C4'-P energy: -34.009
tors. eta vs tors. theta energy: -60.918
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -686.670033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.670033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.960364 (E_RNA)
where:
Base-Base interactions energy: -472.168
where: short stacking energy: -198.062
Base-Backbone interact. energy: 0.111
local terms energy: -214.903297
where:
bonds (distance) C4'-P energy: -45.653
bonds (distance) P-C4' energy: -39.936
flat angles C4'-P-C4' energy: -41.232
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -60.795
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -670.738418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.738418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.461491 (E_RNA)
where:
Base-Base interactions energy: -448.490
where: short stacking energy: -193.753
Base-Backbone interact. energy: -0.193
local terms energy: -222.778538
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -47.468
flat angles C4'-P-C4' energy: -47.832
flat angles P-C4'-P energy: -36.589
tors. eta vs tors. theta energy: -56.072
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -650.512634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.512634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.250937 (E_RNA)
where:
Base-Base interactions energy: -453.582
where: short stacking energy: -187.214
Base-Backbone interact. energy: -0.491
local terms energy: -197.177583
where:
bonds (distance) C4'-P energy: -34.333
bonds (distance) P-C4' energy: -39.962
flat angles C4'-P-C4' energy: -44.209
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -54.693
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: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -629.480165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.480165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.195869 (E_RNA)
where:
Base-Base interactions energy: -428.749
where: short stacking energy: -159.682
Base-Backbone interact. energy: -1.121
local terms energy: -200.326675
where:
bonds (distance) C4'-P energy: -41.837
bonds (distance) P-C4' energy: -39.028
flat angles C4'-P-C4' energy: -44.571
flat angles P-C4'-P energy: -27.452
tors. eta vs tors. theta energy: -47.439
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: 6, replica: 3
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -628.317758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.317758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.073976 (E_RNA)
where:
Base-Base interactions energy: -451.685
where: short stacking energy: -178.013
Base-Backbone interact. energy: -1.264
local terms energy: -176.124703
where:
bonds (distance) C4'-P energy: -36.777
bonds (distance) P-C4' energy: -36.230
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -14.016
tors. eta vs tors. theta energy: -55.243
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -612.408681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.408681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.706742 (E_RNA)
where:
Base-Base interactions energy: -423.300
where: short stacking energy: -157.498
Base-Backbone interact. energy: -0.406
local terms energy: -189.000573
where:
bonds (distance) C4'-P energy: -34.036
bonds (distance) P-C4' energy: -34.003
flat angles C4'-P-C4' energy: -43.975
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -49.899
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: 8, replica: 7
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -607.001115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.001115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.722416 (E_RNA)
where:
Base-Base interactions energy: -440.495
where: short stacking energy: -177.043
Base-Backbone interact. energy: 2.066
local terms energy: -174.292868
where:
bonds (distance) C4'-P energy: -40.446
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -50.643
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -571.393328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.393328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.284148 (E_RNA)
where:
Base-Base interactions energy: -398.482
where: short stacking energy: -163.410
Base-Backbone interact. energy: -0.870
local terms energy: -173.932817
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -41.340
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -51.720
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -571.179467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.179467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.321598 (E_RNA)
where:
Base-Base interactions energy: -394.571
where: short stacking energy: -166.186
Base-Backbone interact. energy: -0.226
local terms energy: -177.524624
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -46.279
flat angles P-C4'-P energy: -19.694
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -707.376283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.376283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.896751 (E_RNA)
where:
Base-Base interactions energy: -482.568
where: short stacking energy: -202.285
Base-Backbone interact. energy: -2.489
local terms energy: -222.840313
where:
bonds (distance) C4'-P energy: -41.006
bonds (distance) P-C4' energy: -39.255
flat angles C4'-P-C4' energy: -43.753
flat angles P-C4'-P energy: -33.833
tors. eta vs tors. theta energy: -64.993
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -678.303369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.303369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.386543 (E_RNA)
where:
Base-Base interactions energy: -475.207
where: short stacking energy: -196.262
Base-Backbone interact. energy: -0.412
local terms energy: -203.767876
where:
bonds (distance) C4'-P energy: -35.177
bonds (distance) P-C4' energy: -42.469
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -28.523
tors. eta vs tors. theta energy: -58.795
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: 3, replica: 2
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -681.735841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.735841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.405652 (E_RNA)
where:
Base-Base interactions energy: -476.826
where: short stacking energy: -185.307
Base-Backbone interact. energy: 0.189
local terms energy: -205.768617
where:
bonds (distance) C4'-P energy: -36.945
bonds (distance) P-C4' energy: -39.758
flat angles C4'-P-C4' energy: -43.994
flat angles P-C4'-P energy: -31.655
tors. eta vs tors. theta energy: -53.416
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: 5
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -654.608131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.608131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.638202 (E_RNA)
where:
Base-Base interactions energy: -457.839
where: short stacking energy: -184.810
Base-Backbone interact. energy: -0.713
local terms energy: -197.086126
where:
bonds (distance) C4'-P energy: -35.342
bonds (distance) P-C4' energy: -32.046
flat angles C4'-P-C4' energy: -47.636
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -55.680
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -652.676186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.074147 (E_RNA)
where:
Base-Base interactions energy: -444.529
where: short stacking energy: -181.734
Base-Backbone interact. energy: -0.013
local terms energy: -208.532790
where:
bonds (distance) C4'-P energy: -38.180
bonds (distance) P-C4' energy: -41.676
flat angles C4'-P-C4' energy: -44.950
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -59.815
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: 6, replica: 3
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -640.502130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.502130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.284676 (E_RNA)
where:
Base-Base interactions energy: -440.679
where: short stacking energy: -186.090
Base-Backbone interact. energy: -0.241
local terms energy: -200.364914
where:
bonds (distance) C4'-P energy: -31.362
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -39.311
flat angles P-C4'-P energy: -32.879
tors. eta vs tors. theta energy: -61.452
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: 7, replica: 10
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -623.350718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.350718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.782765 (E_RNA)
where:
Base-Base interactions energy: -450.294
where: short stacking energy: -170.055
Base-Backbone interact. energy: -0.182
local terms energy: -173.306530
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -39.026
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -46.790
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: 8, replica: 7
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -586.517995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.380087 (E_RNA)
where:
Base-Base interactions energy: -413.215
where: short stacking energy: -168.012
Base-Backbone interact. energy: 1.012
local terms energy: -175.177292
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -40.782
flat angles P-C4'-P energy: -27.325
tors. eta vs tors. theta energy: -52.614
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: 4
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -562.243096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.844514 (E_RNA)
where:
Base-Base interactions energy: -401.775
where: short stacking energy: -169.795
Base-Backbone interact. energy: -0.316
local terms energy: -161.753230
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -42.253
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -568.874933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.416995 (E_RNA)
where:
Base-Base interactions energy: -399.569
where: short stacking energy: -160.274
Base-Backbone interact. energy: -0.145
local terms energy: -171.702976
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -42.347
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -19.445
tors. eta vs tors. theta energy: -51.456
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -710.960153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.337864 (E_RNA)
where:
Base-Base interactions energy: -489.812
where: short stacking energy: -211.139
Base-Backbone interact. energy: 0.232
local terms energy: -221.758518
where:
bonds (distance) C4'-P energy: -38.864
bonds (distance) P-C4' energy: -38.723
flat angles C4'-P-C4' energy: -48.769
flat angles P-C4'-P energy: -32.164
tors. eta vs tors. theta energy: -63.239
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: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -682.310742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.310742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.638172 (E_RNA)
where:
Base-Base interactions energy: -472.908
where: short stacking energy: -196.493
Base-Backbone interact. energy: -1.075
local terms energy: -208.655160
where:
bonds (distance) C4'-P energy: -42.375
bonds (distance) P-C4' energy: -39.017
flat angles C4'-P-C4' energy: -43.042
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -58.945
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -677.865201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.865201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.096909 (E_RNA)
where:
Base-Base interactions energy: -472.466
where: short stacking energy: -180.912
Base-Backbone interact. energy: 0.080
local terms energy: -206.710720
where:
bonds (distance) C4'-P energy: -41.968
bonds (distance) P-C4' energy: -37.736
flat angles C4'-P-C4' energy: -40.560
flat angles P-C4'-P energy: -32.364
tors. eta vs tors. theta energy: -54.082
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: 4, replica: 2
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -676.242610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.835494 (E_RNA)
where:
Base-Base interactions energy: -479.159
where: short stacking energy: -197.648
Base-Backbone interact. energy: -0.518
local terms energy: -197.158755
where:
bonds (distance) C4'-P energy: -32.252
bonds (distance) P-C4' energy: -35.316
flat angles C4'-P-C4' energy: -43.640
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -54.264
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: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -656.982387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.982387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.178173 (E_RNA)
where:
Base-Base interactions energy: -442.730
where: short stacking energy: -183.205
Base-Backbone interact. energy: -1.522
local terms energy: -212.926549
where:
bonds (distance) C4'-P energy: -39.871
bonds (distance) P-C4' energy: -41.144
flat angles C4'-P-C4' energy: -41.854
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -62.876
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: 6, replica: 6
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -631.749775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.749775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.474561 (E_RNA)
where:
Base-Base interactions energy: -442.371
where: short stacking energy: -182.026
Base-Backbone interact. energy: 1.579
local terms energy: -191.682204
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -41.208
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -59.787
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: 7, replica: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -623.253915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.253915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.758077 (E_RNA)
where:
Base-Base interactions energy: -452.568
where: short stacking energy: -180.006
Base-Backbone interact. energy: 0.115
local terms energy: -171.305038
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -40.857
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -43.826
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: 7
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -602.420015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.420015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.647445 (E_RNA)
where:
Base-Base interactions energy: -414.712
where: short stacking energy: -169.676
Base-Backbone interact. energy: -2.084
local terms energy: -185.851488
where:
bonds (distance) C4'-P energy: -37.987
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -39.840
flat angles P-C4'-P energy: -27.244
tors. eta vs tors. theta energy: -50.125
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: 9, replica: 8
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -567.111375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.919014 (E_RNA)
where:
Base-Base interactions energy: -384.584
where: short stacking energy: -158.758
Base-Backbone interact. energy: -0.510
local terms energy: -183.825762
where:
bonds (distance) C4'-P energy: -34.021
bonds (distance) P-C4' energy: -37.343
flat angles C4'-P-C4' energy: -39.836
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -546.328122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.328122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.133483 (E_RNA)
where:
Base-Base interactions energy: -395.597
where: short stacking energy: -150.192
Base-Backbone interact. energy: 0.054
local terms energy: -151.589782
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -41.398
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: 1, replica: 1
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -711.864527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.864527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.308292 (E_RNA)
where:
Base-Base interactions energy: -487.341
where: short stacking energy: -202.328
Base-Backbone interact. energy: -0.885
local terms energy: -224.082057
where:
bonds (distance) C4'-P energy: -45.779
bonds (distance) P-C4' energy: -42.460
flat angles C4'-P-C4' energy: -45.576
flat angles P-C4'-P energy: -31.448
tors. eta vs tors. theta energy: -58.819
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: 353
Temperature: 0.950000
Total energy: -695.331241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.331241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.211847 (E_RNA)
where:
Base-Base interactions energy: -490.763
where: short stacking energy: -194.163
Base-Backbone interact. energy: -1.073
local terms energy: -204.375288
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -42.378
flat angles C4'-P-C4' energy: -43.921
flat angles P-C4'-P energy: -33.400
tors. eta vs tors. theta energy: -58.079
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: 3, replica: 9
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -674.258786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.258786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.867752 (E_RNA)
where:
Base-Base interactions energy: -474.943
where: short stacking energy: -198.512
Base-Backbone interact. energy: 0.068
local terms energy: -199.993159
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -42.366
flat angles C4'-P-C4' energy: -44.490
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -58.419
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: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -651.349875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.349875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.083126 (E_RNA)
where:
Base-Base interactions energy: -441.177
where: short stacking energy: -182.605
Base-Backbone interact. energy: -0.262
local terms energy: -210.644116
where:
bonds (distance) C4'-P energy: -40.616
bonds (distance) P-C4' energy: -37.124
flat angles C4'-P-C4' energy: -45.559
flat angles P-C4'-P energy: -29.225
tors. eta vs tors. theta energy: -58.120
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: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -641.655028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.655028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.479219 (E_RNA)
where:
Base-Base interactions energy: -440.498
where: short stacking energy: -186.299
Base-Backbone interact. energy: -0.720
local terms energy: -201.261385
where:
bonds (distance) C4'-P energy: -40.216
bonds (distance) P-C4' energy: -38.044
flat angles C4'-P-C4' energy: -38.747
flat angles P-C4'-P energy: -32.014
tors. eta vs tors. theta energy: -52.240
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -645.468926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.636156 (E_RNA)
where:
Base-Base interactions energy: -438.707
where: short stacking energy: -182.963
Base-Backbone interact. energy: 1.528
local terms energy: -208.457098
where:
bonds (distance) C4'-P energy: -40.501
bonds (distance) P-C4' energy: -40.741
flat angles C4'-P-C4' energy: -40.093
flat angles P-C4'-P energy: -29.804
tors. eta vs tors. theta energy: -57.318
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: 10
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -626.028481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.028481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.169710 (E_RNA)
where:
Base-Base interactions energy: -439.929
where: short stacking energy: -170.915
Base-Backbone interact. energy: -0.063
local terms energy: -188.177988
where:
bonds (distance) C4'-P energy: -36.340
bonds (distance) P-C4' energy: -36.290
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -31.488
tors. eta vs tors. theta energy: -47.880
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -608.734747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.734747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.786673 (E_RNA)
where:
Base-Base interactions energy: -418.256
where: short stacking energy: -173.536
Base-Backbone interact. energy: -0.204
local terms energy: -191.326635
where:
bonds (distance) C4'-P energy: -34.521
bonds (distance) P-C4' energy: -35.771
flat angles C4'-P-C4' energy: -39.694
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -54.317
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: 9, replica: 8
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -540.473768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.400223 (E_RNA)
where:
Base-Base interactions energy: -378.387
where: short stacking energy: -149.124
Base-Backbone interact. energy: -1.332
local terms energy: -161.681387
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -36.605
flat angles C4'-P-C4' energy: -38.078
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -42.270
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -491.023568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.023568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.174800 (E_RNA)
where:
Base-Base interactions energy: -323.415
where: short stacking energy: -134.833
Base-Backbone interact. energy: -0.873
local terms energy: -170.886985
where:
bonds (distance) C4'-P energy: -32.420
bonds (distance) P-C4' energy: -38.086
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -707.699276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.699276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.882260 (E_RNA)
where:
Base-Base interactions energy: -493.753
where: short stacking energy: -201.753
Base-Backbone interact. energy: -0.854
local terms energy: -213.275197
where:
bonds (distance) C4'-P energy: -36.120
bonds (distance) P-C4' energy: -43.967
flat angles C4'-P-C4' energy: -42.055
flat angles P-C4'-P energy: -32.846
tors. eta vs tors. theta energy: -58.288
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: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -686.374945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.374945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.581443 (E_RNA)
where:
Base-Base interactions energy: -475.015
where: short stacking energy: -188.683
Base-Backbone interact. energy: 1.480
local terms energy: -213.046425
where:
bonds (distance) C4'-P energy: -45.085
bonds (distance) P-C4' energy: -44.684
flat angles C4'-P-C4' energy: -41.236
flat angles P-C4'-P energy: -30.500
tors. eta vs tors. theta energy: -51.540
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -667.771333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.771333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.484461 (E_RNA)
where:
Base-Base interactions energy: -459.720
where: short stacking energy: -186.573
Base-Backbone interact. energy: 0.061
local terms energy: -208.826163
where:
bonds (distance) C4'-P energy: -39.749
bonds (distance) P-C4' energy: -42.310
flat angles C4'-P-C4' energy: -40.333
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -57.377
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: 4, replica: 9
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -676.619327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.619327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.494948 (E_RNA)
where:
Base-Base interactions energy: -464.968
where: short stacking energy: -191.882
Base-Backbone interact. energy: 0.208
local terms energy: -212.734627
where:
bonds (distance) C4'-P energy: -39.102
bonds (distance) P-C4' energy: -43.662
flat angles C4'-P-C4' energy: -43.614
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -60.541
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -640.079683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.079683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.492784 (E_RNA)
where:
Base-Base interactions energy: -438.655
where: short stacking energy: -184.972
Base-Backbone interact. energy: -0.537
local terms energy: -201.301254
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -37.529
flat angles C4'-P-C4' energy: -42.077
flat angles P-C4'-P energy: -31.150
tors. eta vs tors. theta energy: -59.547
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: 6
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -638.365894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.365894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.266920 (E_RNA)
where:
Base-Base interactions energy: -438.390
where: short stacking energy: -185.760
Base-Backbone interact. energy: 1.938
local terms energy: -202.814745
where:
bonds (distance) C4'-P energy: -33.522
bonds (distance) P-C4' energy: -40.399
flat angles C4'-P-C4' energy: -43.929
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -60.121
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -637.981320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.981320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.615204 (E_RNA)
where:
Base-Base interactions energy: -434.670
where: short stacking energy: -178.846
Base-Backbone interact. energy: -0.292
local terms energy: -203.653309
where:
bonds (distance) C4'-P energy: -41.315
bonds (distance) P-C4' energy: -40.782
flat angles C4'-P-C4' energy: -40.823
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -56.325
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -610.429942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.805914 (E_RNA)
where:
Base-Base interactions energy: -425.412
where: short stacking energy: -167.608
Base-Backbone interact. energy: -0.190
local terms energy: -185.204092
where:
bonds (distance) C4'-P energy: -35.020
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -38.072
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -59.526
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: 9, replica: 8
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -568.371925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.112529 (E_RNA)
where:
Base-Base interactions energy: -409.392
where: short stacking energy: -164.149
Base-Backbone interact. energy: -0.900
local terms energy: -158.820652
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -32.165
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -41.429
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: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -441.425184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.425184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.207048 (E_RNA)
where:
Base-Base interactions energy: -303.586
where: short stacking energy: -123.472
Base-Backbone interact. energy: -0.825
local terms energy: -148.795806
where:
bonds (distance) C4'-P energy: -35.331
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -35.792
Dist. restrs. and SS energy: 11.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -697.850905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.850905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.081163 (E_RNA)
where:
Base-Base interactions energy: -479.596
where: short stacking energy: -189.377
Base-Backbone interact. energy: -0.507
local terms energy: -217.978293
where:
bonds (distance) C4'-P energy: -44.650
bonds (distance) P-C4' energy: -39.203
flat angles C4'-P-C4' energy: -48.390
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -58.230
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -700.591945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.551934 (E_RNA)
where:
Base-Base interactions energy: -484.965
where: short stacking energy: -201.714
Base-Backbone interact. energy: -0.996
local terms energy: -215.591412
where:
bonds (distance) C4'-P energy: -35.906
bonds (distance) P-C4' energy: -37.789
flat angles C4'-P-C4' energy: -45.702
flat angles P-C4'-P energy: -33.311
tors. eta vs tors. theta energy: -62.884
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: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -669.857818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.857818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.167502 (E_RNA)
where:
Base-Base interactions energy: -460.549
where: short stacking energy: -184.424
Base-Backbone interact. energy: -0.371
local terms energy: -209.247462
where:
bonds (distance) C4'-P energy: -38.328
bonds (distance) P-C4' energy: -41.592
flat angles C4'-P-C4' energy: -43.627
flat angles P-C4'-P energy: -30.581
tors. eta vs tors. theta energy: -55.119
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: 9
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -673.536113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.536113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.527640 (E_RNA)
where:
Base-Base interactions energy: -473.221
where: short stacking energy: -194.278
Base-Backbone interact. energy: 1.848
local terms energy: -203.154722
where:
bonds (distance) C4'-P energy: -33.109
bonds (distance) P-C4' energy: -43.114
flat angles C4'-P-C4' energy: -40.305
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -60.069
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: 5, replica: 2
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -626.949649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.949649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.714047 (E_RNA)
where:
Base-Base interactions energy: -434.584
where: short stacking energy: -171.187
Base-Backbone interact. energy: -0.841
local terms energy: -192.289252
where:
bonds (distance) C4'-P energy: -39.794
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -47.624
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -47.622
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -638.144436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.144436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.530209 (E_RNA)
where:
Base-Base interactions energy: -445.161
where: short stacking energy: -186.860
Base-Backbone interact. energy: -1.276
local terms energy: -192.093883
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -37.988
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -54.742
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: 7
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -625.820590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.820590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.091475 (E_RNA)
where:
Base-Base interactions energy: -439.874
where: short stacking energy: -175.639
Base-Backbone interact. energy: -1.138
local terms energy: -185.079166
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -37.842
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -59.729
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: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -601.619235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.619235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.050190 (E_RNA)
where:
Base-Base interactions energy: -418.877
where: short stacking energy: -173.502
Base-Backbone interact. energy: -0.193
local terms energy: -182.979579
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -34.389
flat angles C4'-P-C4' energy: -41.842
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -48.363
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: 10
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -612.352485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.352485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.661959 (E_RNA)
where:
Base-Base interactions energy: -429.131
where: short stacking energy: -163.764
Base-Backbone interact. energy: -0.221
local terms energy: -183.309393
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -29.731
flat angles C4'-P-C4' energy: -43.634
flat angles P-C4'-P energy: -27.020
tors. eta vs tors. theta energy: -52.034
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: 10, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -447.984568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.926905 (E_RNA)
where:
Base-Base interactions energy: -314.048
where: short stacking energy: -132.175
Base-Backbone interact. energy: -0.787
local terms energy: -145.091424
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -40.177
flat angles P-C4'-P energy: -11.925
tors. eta vs tors. theta energy: -36.018
Dist. restrs. and SS energy: 11.942 (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: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -701.624442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.624442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.779553 (E_RNA)
where:
Base-Base interactions energy: -482.799
where: short stacking energy: -192.896
Base-Backbone interact. energy: -0.341
local terms energy: -218.639124
where:
bonds (distance) C4'-P energy: -45.081
bonds (distance) P-C4' energy: -39.321
flat angles C4'-P-C4' energy: -43.061
flat angles P-C4'-P energy: -32.544
tors. eta vs tors. theta energy: -58.632
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: 2, replica: 1
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -693.717684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.717684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.136290 (E_RNA)
where:
Base-Base interactions energy: -471.798
where: short stacking energy: -201.782
Base-Backbone interact. energy: -0.268
local terms energy: -222.070277
where:
bonds (distance) C4'-P energy: -41.731
bonds (distance) P-C4' energy: -42.256
flat angles C4'-P-C4' energy: -44.989
flat angles P-C4'-P energy: -28.756
tors. eta vs tors. theta energy: -64.338
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -682.217230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.217230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.677287 (E_RNA)
where:
Base-Base interactions energy: -468.776
where: short stacking energy: -196.745
Base-Backbone interact. energy: 2.472
local terms energy: -216.373676
where:
bonds (distance) C4'-P energy: -38.234
bonds (distance) P-C4' energy: -45.192
flat angles C4'-P-C4' energy: -43.016
flat angles P-C4'-P energy: -31.515
tors. eta vs tors. theta energy: -58.417
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -666.653829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.653829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.650596 (E_RNA)
where:
Base-Base interactions energy: -467.461
where: short stacking energy: -196.677
Base-Backbone interact. energy: 0.587
local terms energy: -200.776698
where:
bonds (distance) C4'-P energy: -38.915
bonds (distance) P-C4' energy: -36.706
flat angles C4'-P-C4' energy: -46.217
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -55.638
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: 5, replica: 2
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -636.099849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.099849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.595348 (E_RNA)
where:
Base-Base interactions energy: -437.897
where: short stacking energy: -180.595
Base-Backbone interact. energy: -0.166
local terms energy: -198.532290
where:
bonds (distance) C4'-P energy: -40.345
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -43.627
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -54.630
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: 6
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -634.021522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.348541 (E_RNA)
where:
Base-Base interactions energy: -438.993
where: short stacking energy: -182.197
Base-Backbone interact. energy: -0.462
local terms energy: -194.893547
where:
bonds (distance) C4'-P energy: -30.376
bonds (distance) P-C4' energy: -40.462
flat angles C4'-P-C4' energy: -42.331
flat angles P-C4'-P energy: -27.404
tors. eta vs tors. theta energy: -54.320
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: 7, replica: 7
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -609.837118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.837118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.831828 (E_RNA)
where:
Base-Base interactions energy: -425.786
where: short stacking energy: -188.371
Base-Backbone interact. energy: 0.431
local terms energy: -187.476265
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -40.008
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -55.025
Dist. restrs. and SS energy: 2.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -570.184199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.408727 (E_RNA)
where:
Base-Base interactions energy: -399.567
where: short stacking energy: -159.649
Base-Backbone interact. energy: -2.215
local terms energy: -169.627352
where:
bonds (distance) C4'-P energy: -20.318
bonds (distance) P-C4' energy: -33.902
flat angles C4'-P-C4' energy: -37.875
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -56.711
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: 10
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -596.319091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.319091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.883467 (E_RNA)
where:
Base-Base interactions energy: -426.150
where: short stacking energy: -166.175
Base-Backbone interact. energy: 1.320
local terms energy: -172.053052
where:
bonds (distance) C4'-P energy: -34.336
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -34.693
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -51.207
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: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -459.301055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.301055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.161456 (E_RNA)
where:
Base-Base interactions energy: -301.965
where: short stacking energy: -122.239
Base-Backbone interact. energy: 1.110
local terms energy: -167.306848
where:
bonds (distance) C4'-P energy: -39.848
bonds (distance) P-C4' energy: -35.559
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -34.305
Dist. restrs. and SS energy: 8.860 (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: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -711.060462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.060462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.322681 (E_RNA)
where:
Base-Base interactions energy: -489.236
where: short stacking energy: -199.923
Base-Backbone interact. energy: -0.479
local terms energy: -221.608070
where:
bonds (distance) C4'-P energy: -42.228
bonds (distance) P-C4' energy: -43.971
flat angles C4'-P-C4' energy: -47.475
flat angles P-C4'-P energy: -28.586
tors. eta vs tors. theta energy: -59.349
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -671.414928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.414928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.930361 (E_RNA)
where:
Base-Base interactions energy: -467.554
where: short stacking energy: -189.043
Base-Backbone interact. energy: -0.513
local terms energy: -203.863680
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -46.499
flat angles P-C4'-P energy: -30.426
tors. eta vs tors. theta energy: -55.793
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -685.088144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.088144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.848305 (E_RNA)
where:
Base-Base interactions energy: -480.850
where: short stacking energy: -197.066
Base-Backbone interact. energy: -0.335
local terms energy: -204.663550
where:
bonds (distance) C4'-P energy: -36.219
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -30.114
tors. eta vs tors. theta energy: -60.276
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: 2
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -649.941590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.941590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.839816 (E_RNA)
where:
Base-Base interactions energy: -446.774
where: short stacking energy: -185.676
Base-Backbone interact. energy: -0.754
local terms energy: -203.312089
where:
bonds (distance) C4'-P energy: -38.804
bonds (distance) P-C4' energy: -37.886
flat angles C4'-P-C4' energy: -45.553
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -56.527
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -659.071241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.071241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.525033 (E_RNA)
where:
Base-Base interactions energy: -460.092
where: short stacking energy: -178.179
Base-Backbone interact. energy: -1.349
local terms energy: -198.084016
where:
bonds (distance) C4'-P energy: -37.859
bonds (distance) P-C4' energy: -35.587
flat angles C4'-P-C4' energy: -42.198
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -57.971
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: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -633.921200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.921200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.582341 (E_RNA)
where:
Base-Base interactions energy: -430.998
where: short stacking energy: -174.903
Base-Backbone interact. energy: -0.256
local terms energy: -203.327731
where:
bonds (distance) C4'-P energy: -39.412
bonds (distance) P-C4' energy: -41.789
flat angles C4'-P-C4' energy: -43.748
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -50.068
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: 7, replica: 7
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -614.998813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.834302 (E_RNA)
where:
Base-Base interactions energy: -433.938
where: short stacking energy: -181.763
Base-Backbone interact. energy: 4.789
local terms energy: -186.685748
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -38.994
flat angles C4'-P-C4' energy: -37.670
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -60.083
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: 8
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -572.909687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.909687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.869705 (E_RNA)
where:
Base-Base interactions energy: -399.436
where: short stacking energy: -165.810
Base-Backbone interact. energy: -0.637
local terms energy: -173.796283
where:
bonds (distance) C4'-P energy: -37.392
bonds (distance) P-C4' energy: -37.743
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -603.094647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.094647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.991849 (E_RNA)
where:
Base-Base interactions energy: -413.144
where: short stacking energy: -174.809
Base-Backbone interact. energy: 0.793
local terms energy: -191.640126
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -35.210
flat angles C4'-P-C4' energy: -37.981
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -52.363
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: 10, replica: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -478.898069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.898069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.729651 (E_RNA)
where:
Base-Base interactions energy: -333.477
where: short stacking energy: -138.723
Base-Backbone interact. energy: -0.471
local terms energy: -151.781692
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -37.243
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -38.783
Dist. restrs. and SS energy: 6.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -722.845989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.845989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.270612 (E_RNA)
where:
Base-Base interactions energy: -490.790
where: short stacking energy: -199.202
Base-Backbone interact. energy: -0.958
local terms energy: -231.523138
where:
bonds (distance) C4'-P energy: -43.681
bonds (distance) P-C4' energy: -45.961
flat angles C4'-P-C4' energy: -46.685
flat angles P-C4'-P energy: -32.261
tors. eta vs tors. theta energy: -62.935
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: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -685.873455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.729557 (E_RNA)
where:
Base-Base interactions energy: -479.690
where: short stacking energy: -202.012
Base-Backbone interact. energy: 0.656
local terms energy: -207.695081
where:
bonds (distance) C4'-P energy: -39.265
bonds (distance) P-C4' energy: -34.121
flat angles C4'-P-C4' energy: -44.668
flat angles P-C4'-P energy: -33.075
tors. eta vs tors. theta energy: -56.566
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -696.854213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.854213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.341775 (E_RNA)
where:
Base-Base interactions energy: -481.153
where: short stacking energy: -205.403
Base-Backbone interact. energy: 0.457
local terms energy: -216.645207
where:
bonds (distance) C4'-P energy: -42.501
bonds (distance) P-C4' energy: -39.249
flat angles C4'-P-C4' energy: -48.064
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -58.690
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: 4, replica: 2
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -644.664556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.664556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.090421 (E_RNA)
where:
Base-Base interactions energy: -441.788
where: short stacking energy: -180.343
Base-Backbone interact. energy: -1.125
local terms energy: -202.178126
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -44.615
flat angles C4'-P-C4' energy: -44.924
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -54.415
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: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -644.113917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.113917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.113978 (E_RNA)
where:
Base-Base interactions energy: -438.243
where: short stacking energy: -182.191
Base-Backbone interact. energy: -0.134
local terms energy: -206.736861
where:
bonds (distance) C4'-P energy: -41.928
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -42.744
flat angles P-C4'-P energy: -32.229
tors. eta vs tors. theta energy: -56.748
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -635.067162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.067162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.765720 (E_RNA)
where:
Base-Base interactions energy: -440.549
where: short stacking energy: -184.422
Base-Backbone interact. energy: -0.543
local terms energy: -194.673871
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -33.388
flat angles C4'-P-C4' energy: -44.927
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -62.537
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -606.564561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.564561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.582327 (E_RNA)
where:
Base-Base interactions energy: -430.193
where: short stacking energy: -175.494
Base-Backbone interact. energy: -1.168
local terms energy: -176.221391
where:
bonds (distance) C4'-P energy: -31.374
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -41.559
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -51.359
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -587.082330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.082330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.090073 (E_RNA)
where:
Base-Base interactions energy: -421.785
where: short stacking energy: -168.382
Base-Backbone interact. energy: 0.260
local terms energy: -166.565536
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -26.592
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -581.490175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.490175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.933589 (E_RNA)
where:
Base-Base interactions energy: -398.540
where: short stacking energy: -158.138
Base-Backbone interact. energy: -0.602
local terms energy: -182.791165
where:
bonds (distance) C4'-P energy: -38.318
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -30.822
tors. eta vs tors. theta energy: -48.419
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: 10, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -476.482467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.482467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.091388 (E_RNA)
where:
Base-Base interactions energy: -328.925
where: short stacking energy: -134.739
Base-Backbone interact. energy: 0.545
local terms energy: -159.711000
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -40.053
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -43.491
Dist. restrs. and SS energy: 11.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -709.463418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.854291 (E_RNA)
where:
Base-Base interactions energy: -484.984
where: short stacking energy: -198.713
Base-Backbone interact. energy: -0.204
local terms energy: -224.666759
where:
bonds (distance) C4'-P energy: -42.720
bonds (distance) P-C4' energy: -45.187
flat angles C4'-P-C4' energy: -45.783
flat angles P-C4'-P energy: -32.333
tors. eta vs tors. theta energy: -58.643
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: 359
Temperature: 0.950000
Total energy: -683.541825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.541825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.036468 (E_RNA)
where:
Base-Base interactions energy: -474.627
where: short stacking energy: -194.873
Base-Backbone interact. energy: -1.615
local terms energy: -207.794018
where:
bonds (distance) C4'-P energy: -41.123
bonds (distance) P-C4' energy: -41.354
flat angles C4'-P-C4' energy: -37.402
flat angles P-C4'-P energy: -29.002
tors. eta vs tors. theta energy: -58.912
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: 1
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -678.813477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.813477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.158481 (E_RNA)
where:
Base-Base interactions energy: -477.692
where: short stacking energy: -203.764
Base-Backbone interact. energy: 1.268
local terms energy: -202.734158
where:
bonds (distance) C4'-P energy: -40.613
bonds (distance) P-C4' energy: -42.480
flat angles C4'-P-C4' energy: -39.923
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -57.985
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -663.565452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.736338 (E_RNA)
where:
Base-Base interactions energy: -462.106
where: short stacking energy: -198.565
Base-Backbone interact. energy: -0.627
local terms energy: -201.002943
where:
bonds (distance) C4'-P energy: -42.762
bonds (distance) P-C4' energy: -34.268
flat angles C4'-P-C4' energy: -38.762
flat angles P-C4'-P energy: -27.591
tors. eta vs tors. theta energy: -57.619
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -648.913954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.913954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.748799 (E_RNA)
where:
Base-Base interactions energy: -441.099
where: short stacking energy: -181.599
Base-Backbone interact. energy: -0.317
local terms energy: -208.332847
where:
bonds (distance) C4'-P energy: -36.829
bonds (distance) P-C4' energy: -37.866
flat angles C4'-P-C4' energy: -43.941
flat angles P-C4'-P energy: -30.325
tors. eta vs tors. theta energy: -59.371
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -619.474687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.474687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.058567 (E_RNA)
where:
Base-Base interactions energy: -424.664
where: short stacking energy: -177.090
Base-Backbone interact. energy: -0.818
local terms energy: -195.576937
where:
bonds (distance) C4'-P energy: -38.713
bonds (distance) P-C4' energy: -36.293
flat angles C4'-P-C4' energy: -44.410
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -52.623
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -615.146232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.146232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.139160 (E_RNA)
where:
Base-Base interactions energy: -434.478
where: short stacking energy: -169.125
Base-Backbone interact. energy: -0.689
local terms energy: -180.972403
where:
bonds (distance) C4'-P energy: -32.642
bonds (distance) P-C4' energy: -36.209
flat angles C4'-P-C4' energy: -36.824
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -51.829
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -608.421524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.421524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.875909 (E_RNA)
where:
Base-Base interactions energy: -425.118
where: short stacking energy: -172.383
Base-Backbone interact. energy: 0.566
local terms energy: -184.323761
where:
bonds (distance) C4'-P energy: -40.066
bonds (distance) P-C4' energy: -35.011
flat angles C4'-P-C4' energy: -37.712
flat angles P-C4'-P energy: -17.274
tors. eta vs tors. theta energy: -54.260
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: 9, replica: 10
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -574.050547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.050547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.022765 (E_RNA)
where:
Base-Base interactions energy: -419.362
where: short stacking energy: -159.168
Base-Backbone interact. energy: -0.262
local terms energy: -155.398287
where:
bonds (distance) C4'-P energy: -28.260
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -51.758
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: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -482.957422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.957422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.053086 (E_RNA)
where:
Base-Base interactions energy: -325.233
where: short stacking energy: -130.101
Base-Backbone interact. energy: -0.631
local terms energy: -162.189211
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -36.417
flat angles C4'-P-C4' energy: -41.375
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -33.722
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -692.660369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.985414 (E_RNA)
where:
Base-Base interactions energy: -480.902
where: short stacking energy: -191.892
Base-Backbone interact. energy: -0.886
local terms energy: -211.196932
where:
bonds (distance) C4'-P energy: -43.297
bonds (distance) P-C4' energy: -40.632
flat angles C4'-P-C4' energy: -41.540
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -59.639
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: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -695.229443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.229443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.457576 (E_RNA)
where:
Base-Base interactions energy: -488.692
where: short stacking energy: -197.134
Base-Backbone interact. energy: -0.284
local terms energy: -206.481372
where:
bonds (distance) C4'-P energy: -34.611
bonds (distance) P-C4' energy: -40.163
flat angles C4'-P-C4' energy: -40.767
flat angles P-C4'-P energy: -32.893
tors. eta vs tors. theta energy: -58.048
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: 2
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -673.676810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.676810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.189695 (E_RNA)
where:
Base-Base interactions energy: -458.390
where: short stacking energy: -192.613
Base-Backbone interact. energy: -0.515
local terms energy: -215.285399
where:
bonds (distance) C4'-P energy: -38.301
bonds (distance) P-C4' energy: -37.223
flat angles C4'-P-C4' energy: -44.810
flat angles P-C4'-P energy: -33.298
tors. eta vs tors. theta energy: -61.653
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: 1
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -669.169248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.169248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.687615 (E_RNA)
where:
Base-Base interactions energy: -471.358
where: short stacking energy: -193.178
Base-Backbone interact. energy: -1.170
local terms energy: -197.159280
where:
bonds (distance) C4'-P energy: -39.011
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -48.639
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -54.477
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -639.606392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.007380 (E_RNA)
where:
Base-Base interactions energy: -448.040
where: short stacking energy: -185.232
Base-Backbone interact. energy: 2.844
local terms energy: -194.811580
where:
bonds (distance) C4'-P energy: -32.424
bonds (distance) P-C4' energy: -37.424
flat angles C4'-P-C4' energy: -40.452
flat angles P-C4'-P energy: -32.820
tors. eta vs tors. theta energy: -51.692
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: 6, replica: 6
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -649.330104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.184215 (E_RNA)
where:
Base-Base interactions energy: -449.602
where: short stacking energy: -186.079
Base-Backbone interact. energy: 0.215
local terms energy: -200.796724
where:
bonds (distance) C4'-P energy: -31.733
bonds (distance) P-C4' energy: -42.481
flat angles C4'-P-C4' energy: -41.698
flat angles P-C4'-P energy: -27.964
tors. eta vs tors. theta energy: -56.921
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: 7, replica: 7
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -633.327974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.327974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.758595 (E_RNA)
where:
Base-Base interactions energy: -443.398
where: short stacking energy: -172.018
Base-Backbone interact. energy: -1.343
local terms energy: -190.017950
where:
bonds (distance) C4'-P energy: -34.168
bonds (distance) P-C4' energy: -37.093
flat angles C4'-P-C4' energy: -43.268
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -54.273
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -600.104234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.104234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.839009 (E_RNA)
where:
Base-Base interactions energy: -421.901
where: short stacking energy: -178.437
Base-Backbone interact. energy: 0.041
local terms energy: -178.979205
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -33.920
flat angles C4'-P-C4' energy: -43.105
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -48.698
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: 9, replica: 10
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -575.643752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.643752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.350294 (E_RNA)
where:
Base-Base interactions energy: -400.083
where: short stacking energy: -160.606
Base-Backbone interact. energy: -0.632
local terms energy: -177.634394
where:
bonds (distance) C4'-P energy: -34.884
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -39.836
flat angles P-C4'-P energy: -32.981
tors. eta vs tors. theta energy: -43.478
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: 10, replica: 4
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -484.445859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.445859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.909815 (E_RNA)
where:
Base-Base interactions energy: -346.330
where: short stacking energy: -138.060
Base-Backbone interact. energy: -1.312
local terms energy: -140.267456
where:
bonds (distance) C4'-P energy: -27.824
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -35.500
Dist. restrs. and SS energy: 3.464 (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: 9
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -694.333504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.333504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.466497 (E_RNA)
where:
Base-Base interactions energy: -480.031
where: short stacking energy: -205.536
Base-Backbone interact. energy: -0.107
local terms energy: -214.328576
where:
bonds (distance) C4'-P energy: -40.609
bonds (distance) P-C4' energy: -38.102
flat angles C4'-P-C4' energy: -48.463
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -61.801
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: 5
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -684.209334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.550071 (E_RNA)
where:
Base-Base interactions energy: -468.260
where: short stacking energy: -194.810
Base-Backbone interact. energy: -0.987
local terms energy: -215.303451
where:
bonds (distance) C4'-P energy: -32.928
bonds (distance) P-C4' energy: -42.430
flat angles C4'-P-C4' energy: -47.851
flat angles P-C4'-P energy: -30.071
tors. eta vs tors. theta energy: -62.024
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: 2
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -671.257775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.674063 (E_RNA)
where:
Base-Base interactions energy: -463.700
where: short stacking energy: -195.938
Base-Backbone interact. energy: -2.004
local terms energy: -205.970321
where:
bonds (distance) C4'-P energy: -32.997
bonds (distance) P-C4' energy: -42.777
flat angles C4'-P-C4' energy: -41.050
flat angles P-C4'-P energy: -28.309
tors. eta vs tors. theta energy: -60.838
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -662.821825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.821825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.841240 (E_RNA)
where:
Base-Base interactions energy: -469.797
where: short stacking energy: -195.736
Base-Backbone interact. energy: 0.969
local terms energy: -195.013009
where:
bonds (distance) C4'-P energy: -38.735
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -38.824
flat angles P-C4'-P energy: -28.431
tors. eta vs tors. theta energy: -60.508
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: 5, replica: 3
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -660.622014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.622014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.250314 (E_RNA)
where:
Base-Base interactions energy: -465.578
where: short stacking energy: -192.826
Base-Backbone interact. energy: -0.717
local terms energy: -194.955322
where:
bonds (distance) C4'-P energy: -39.952
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -39.681
flat angles P-C4'-P energy: -27.764
tors. eta vs tors. theta energy: -56.976
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: 6, replica: 6
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -645.304664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.304664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.815710 (E_RNA)
where:
Base-Base interactions energy: -449.132
where: short stacking energy: -189.640
Base-Backbone interact. energy: -0.045
local terms energy: -196.637848
where:
bonds (distance) C4'-P energy: -37.670
bonds (distance) P-C4' energy: -33.345
flat angles C4'-P-C4' energy: -44.182
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -61.311
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: 7, replica: 7
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -619.094113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.094113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.432911 (E_RNA)
where:
Base-Base interactions energy: -433.011
where: short stacking energy: -174.910
Base-Backbone interact. energy: 0.058
local terms energy: -186.479944
where:
bonds (distance) C4'-P energy: -32.814
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -32.151
tors. eta vs tors. theta energy: -53.875
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: 8
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -615.216367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.100791 (E_RNA)
where:
Base-Base interactions energy: -429.344
where: short stacking energy: -178.298
Base-Backbone interact. energy: -0.037
local terms energy: -186.719087
where:
bonds (distance) C4'-P energy: -33.738
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -34.618
flat angles P-C4'-P energy: -26.159
tors. eta vs tors. theta energy: -56.410
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: 9, replica: 10
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -574.513852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.513852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.371210 (E_RNA)
where:
Base-Base interactions energy: -401.140
where: short stacking energy: -159.911
Base-Backbone interact. energy: -0.658
local terms energy: -173.573924
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -39.256
flat angles C4'-P-C4' energy: -37.347
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: -40.534
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: 4
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -527.953689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.953689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.910826 (E_RNA)
where:
Base-Base interactions energy: -377.130
where: short stacking energy: -151.583
Base-Backbone interact. energy: 1.416
local terms energy: -153.196755
where:
bonds (distance) C4'-P energy: -33.985
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -43.076
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: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -703.097487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.097487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.627574 (E_RNA)
where:
Base-Base interactions energy: -479.770
where: short stacking energy: -193.860
Base-Backbone interact. energy: 0.213
local terms energy: -224.069943
where:
bonds (distance) C4'-P energy: -40.410
bonds (distance) P-C4' energy: -43.923
flat angles C4'-P-C4' energy: -45.983
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -60.598
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -682.707457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.707457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.147953 (E_RNA)
where:
Base-Base interactions energy: -471.947
where: short stacking energy: -200.415
Base-Backbone interact. energy: -1.219
local terms energy: -209.982042
where:
bonds (distance) C4'-P energy: -40.733
bonds (distance) P-C4' energy: -39.932
flat angles C4'-P-C4' energy: -38.578
flat angles P-C4'-P energy: -31.259
tors. eta vs tors. theta energy: -59.481
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: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -678.570318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.570318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.878758 (E_RNA)
where:
Base-Base interactions energy: -473.351
where: short stacking energy: -186.359
Base-Backbone interact. energy: -0.469
local terms energy: -205.058534
where:
bonds (distance) C4'-P energy: -42.315
bonds (distance) P-C4' energy: -42.489
flat angles C4'-P-C4' energy: -42.256
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -56.012
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: 362
Temperature: 1.050000
Total energy: -654.497335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.877470 (E_RNA)
where:
Base-Base interactions energy: -449.647
where: short stacking energy: -189.533
Base-Backbone interact. energy: -0.460
local terms energy: -204.770737
where:
bonds (distance) C4'-P energy: -43.128
bonds (distance) P-C4' energy: -35.551
flat angles C4'-P-C4' energy: -44.447
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -53.408
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: 6
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -667.494705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.494705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.391410 (E_RNA)
where:
Base-Base interactions energy: -450.566
where: short stacking energy: -182.008
Base-Backbone interact. energy: 0.716
local terms energy: -218.541255
where:
bonds (distance) C4'-P energy: -46.939
bonds (distance) P-C4' energy: -41.127
flat angles C4'-P-C4' energy: -46.128
flat angles P-C4'-P energy: -27.476
tors. eta vs tors. theta energy: -56.871
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: 6, replica: 3
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -625.668534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.668534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.771961 (E_RNA)
where:
Base-Base interactions energy: -433.754
where: short stacking energy: -176.326
Base-Backbone interact. energy: -0.969
local terms energy: -192.048865
where:
bonds (distance) C4'-P energy: -41.996
bonds (distance) P-C4' energy: -40.818
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -55.148
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -634.585578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.585578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.323728 (E_RNA)
where:
Base-Base interactions energy: -440.717
where: short stacking energy: -182.787
Base-Backbone interact. energy: 0.018
local terms energy: -194.624463
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -42.874
flat angles P-C4'-P energy: -30.203
tors. eta vs tors. theta energy: -56.219
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: 8, replica: 8
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -601.480879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.480879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.031202 (E_RNA)
where:
Base-Base interactions energy: -431.177
where: short stacking energy: -157.613
Base-Backbone interact. energy: -0.214
local terms energy: -170.639806
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -33.101
flat angles C4'-P-C4' energy: -36.875
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -45.361
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: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -561.622786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.186977 (E_RNA)
where:
Base-Base interactions energy: -395.650
where: short stacking energy: -154.419
Base-Backbone interact. energy: -0.142
local terms energy: -166.394143
where:
bonds (distance) C4'-P energy: -34.225
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -41.931
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: 10
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -558.426433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.426433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.269292 (E_RNA)
where:
Base-Base interactions energy: -401.401
where: short stacking energy: -162.965
Base-Backbone interact. energy: 1.565
local terms energy: -159.433277
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -36.359
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -40.789
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -706.909913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.909913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.226486 (E_RNA)
where:
Base-Base interactions energy: -489.782
where: short stacking energy: -210.635
Base-Backbone interact. energy: -0.427
local terms energy: -217.017442
where:
bonds (distance) C4'-P energy: -40.782
bonds (distance) P-C4' energy: -40.850
flat angles C4'-P-C4' energy: -49.575
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -60.445
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: 1
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -689.612804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.612804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.174751 (E_RNA)
where:
Base-Base interactions energy: -472.601
where: short stacking energy: -198.699
Base-Backbone interact. energy: -0.231
local terms energy: -217.342467
where:
bonds (distance) C4'-P energy: -37.325
bonds (distance) P-C4' energy: -42.134
flat angles C4'-P-C4' energy: -46.798
flat angles P-C4'-P energy: -32.817
tors. eta vs tors. theta energy: -58.268
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: 9
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -678.878258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.878258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.612506 (E_RNA)
where:
Base-Base interactions energy: -479.991
where: short stacking energy: -202.230
Base-Backbone interact. energy: -0.583
local terms energy: -199.038550
where:
bonds (distance) C4'-P energy: -31.972
bonds (distance) P-C4' energy: -37.318
flat angles C4'-P-C4' energy: -41.310
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -63.084
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: 4, replica: 6
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -656.539356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.270411 (E_RNA)
where:
Base-Base interactions energy: -455.321
where: short stacking energy: -184.933
Base-Backbone interact. energy: -0.671
local terms energy: -201.278300
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -35.607
flat angles C4'-P-C4' energy: -43.347
flat angles P-C4'-P energy: -30.850
tors. eta vs tors. theta energy: -59.265
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -649.010598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.010598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.838185 (E_RNA)
where:
Base-Base interactions energy: -450.429
where: short stacking energy: -181.998
Base-Backbone interact. energy: -1.052
local terms energy: -198.357360
where:
bonds (distance) C4'-P energy: -38.374
bonds (distance) P-C4' energy: -36.847
flat angles C4'-P-C4' energy: -44.210
flat angles P-C4'-P energy: -28.742
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -625.502031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.502031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.929374 (E_RNA)
where:
Base-Base interactions energy: -433.843
where: short stacking energy: -168.909
Base-Backbone interact. energy: -0.907
local terms energy: -191.178539
where:
bonds (distance) C4'-P energy: -39.308
bonds (distance) P-C4' energy: -34.162
flat angles C4'-P-C4' energy: -39.824
flat angles P-C4'-P energy: -30.914
tors. eta vs tors. theta energy: -46.969
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: 3
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -640.526685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.526685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.944883 (E_RNA)
where:
Base-Base interactions energy: -443.304
where: short stacking energy: -170.529
Base-Backbone interact. energy: 0.906
local terms energy: -198.547304
where:
bonds (distance) C4'-P energy: -39.152
bonds (distance) P-C4' energy: -44.355
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -55.662
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -605.020957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.020957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.787743 (E_RNA)
where:
Base-Base interactions energy: -418.378
where: short stacking energy: -179.153
Base-Backbone interact. energy: -0.256
local terms energy: -187.153586
where:
bonds (distance) C4'-P energy: -32.559
bonds (distance) P-C4' energy: -33.599
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -58.186
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -590.999638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.999638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.456409 (E_RNA)
where:
Base-Base interactions energy: -411.262
where: short stacking energy: -172.382
Base-Backbone interact. energy: 0.319
local terms energy: -181.513188
where:
bonds (distance) C4'-P energy: -38.672
bonds (distance) P-C4' energy: -33.740
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -49.341
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -539.901424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.901424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.829760 (E_RNA)
where:
Base-Base interactions energy: -369.009
where: short stacking energy: -149.747
Base-Backbone interact. energy: -1.124
local terms energy: -171.696650
where:
bonds (distance) C4'-P energy: -30.821
bonds (distance) P-C4' energy: -42.694
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -43.591
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: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -707.126396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.126396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.249553 (E_RNA)
where:
Base-Base interactions energy: -490.663
where: short stacking energy: -197.387
Base-Backbone interact. energy: -1.028
local terms energy: -215.558503
where:
bonds (distance) C4'-P energy: -41.280
bonds (distance) P-C4' energy: -43.972
flat angles C4'-P-C4' energy: -43.527
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -60.228
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -695.164866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.164866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.855547 (E_RNA)
where:
Base-Base interactions energy: -479.787
where: short stacking energy: -199.769
Base-Backbone interact. energy: -0.497
local terms energy: -215.571587
where:
bonds (distance) C4'-P energy: -37.512
bonds (distance) P-C4' energy: -40.415
flat angles C4'-P-C4' energy: -45.276
flat angles P-C4'-P energy: -33.869
tors. eta vs tors. theta energy: -58.500
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: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -666.860562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.860562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.227661 (E_RNA)
where:
Base-Base interactions energy: -466.870
where: short stacking energy: -192.795
Base-Backbone interact. energy: 5.271
local terms energy: -205.627842
where:
bonds (distance) C4'-P energy: -38.171
bonds (distance) P-C4' energy: -42.319
flat angles C4'-P-C4' energy: -40.274
flat angles P-C4'-P energy: -33.530
tors. eta vs tors. theta energy: -51.334
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: 4, replica: 9
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -654.137072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.137072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.143167 (E_RNA)
where:
Base-Base interactions energy: -455.091
where: short stacking energy: -183.147
Base-Backbone interact. energy: -1.206
local terms energy: -198.846697
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -33.583
flat angles C4'-P-C4' energy: -39.561
flat angles P-C4'-P energy: -31.834
tors. eta vs tors. theta energy: -63.151
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -668.797312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.797312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.918804 (E_RNA)
where:
Base-Base interactions energy: -465.889
where: short stacking energy: -184.059
Base-Backbone interact. energy: -0.329
local terms energy: -202.700670
where:
bonds (distance) C4'-P energy: -39.870
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -45.458
flat angles P-C4'-P energy: -34.087
tors. eta vs tors. theta energy: -52.108
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -643.944033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.944033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.750488 (E_RNA)
where:
Base-Base interactions energy: -452.698
where: short stacking energy: -187.047
Base-Backbone interact. energy: -1.014
local terms energy: -191.038578
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -37.564
flat angles C4'-P-C4' energy: -44.436
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -54.460
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -616.549595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.549595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.983347 (E_RNA)
where:
Base-Base interactions energy: -418.695
where: short stacking energy: -175.078
Base-Backbone interact. energy: -0.895
local terms energy: -197.393457
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -38.908
flat angles C4'-P-C4' energy: -42.714
flat angles P-C4'-P energy: -30.067
tors. eta vs tors. theta energy: -53.009
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: 4
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -600.134834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.134834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.785029 (E_RNA)
where:
Base-Base interactions energy: -415.235
where: short stacking energy: -169.631
Base-Backbone interact. energy: 0.492
local terms energy: -186.042313
where:
bonds (distance) C4'-P energy: -30.946
bonds (distance) P-C4' energy: -35.360
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -30.014
tors. eta vs tors. theta energy: -54.409
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: 9, replica: 8
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -604.252257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.252257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.471035 (E_RNA)
where:
Base-Base interactions energy: -433.194
where: short stacking energy: -170.449
Base-Backbone interact. energy: -1.140
local terms energy: -170.136937
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -37.058
flat angles C4'-P-C4' energy: -36.135
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -54.428
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: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -573.031565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.031565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.241588 (E_RNA)
where:
Base-Base interactions energy: -406.680
where: short stacking energy: -163.248
Base-Backbone interact. energy: -0.788
local terms energy: -166.773426
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -50.575
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: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -699.475219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.475219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.149307 (E_RNA)
where:
Base-Base interactions energy: -478.767
where: short stacking energy: -198.753
Base-Backbone interact. energy: -0.297
local terms energy: -221.085147
where:
bonds (distance) C4'-P energy: -41.457
bonds (distance) P-C4' energy: -43.212
flat angles C4'-P-C4' energy: -46.953
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -63.826
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: 365
Temperature: 0.950000
Total energy: -677.620882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.620882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.965246 (E_RNA)
where:
Base-Base interactions energy: -466.800
where: short stacking energy: -192.373
Base-Backbone interact. energy: 0.662
local terms energy: -211.827005
where:
bonds (distance) C4'-P energy: -41.739
bonds (distance) P-C4' energy: -34.048
flat angles C4'-P-C4' energy: -45.421
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -67.027
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: 365
Temperature: 1.000000
Total energy: -658.063585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.063585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.580598 (E_RNA)
where:
Base-Base interactions energy: -451.744
where: short stacking energy: -172.495
Base-Backbone interact. energy: -0.035
local terms energy: -206.801941
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -41.645
flat angles C4'-P-C4' energy: -43.632
flat angles P-C4'-P energy: -32.174
tors. eta vs tors. theta energy: -56.888
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -654.672409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.672409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.369525 (E_RNA)
where:
Base-Base interactions energy: -457.510
where: short stacking energy: -183.243
Base-Backbone interact. energy: 1.014
local terms energy: -198.873003
where:
bonds (distance) C4'-P energy: -40.989
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -44.871
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -57.477
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -645.475828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.475828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.791976 (E_RNA)
where:
Base-Base interactions energy: -450.626
where: short stacking energy: -181.059
Base-Backbone interact. energy: -1.376
local terms energy: -193.789898
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -34.774
flat angles C4'-P-C4' energy: -41.949
flat angles P-C4'-P energy: -28.576
tors. eta vs tors. theta energy: -57.723
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -628.256231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.256231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.920135 (E_RNA)
where:
Base-Base interactions energy: -430.939
where: short stacking energy: -174.782
Base-Backbone interact. energy: -0.279
local terms energy: -197.702587
where:
bonds (distance) C4'-P energy: -36.021
bonds (distance) P-C4' energy: -36.551
flat angles C4'-P-C4' energy: -37.277
flat angles P-C4'-P energy: -31.763
tors. eta vs tors. theta energy: -56.092
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: 3
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -617.144933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.144933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.641103 (E_RNA)
where:
Base-Base interactions energy: -427.671
where: short stacking energy: -174.901
Base-Backbone interact. energy: -1.756
local terms energy: -188.214732
where:
bonds (distance) C4'-P energy: -37.027
bonds (distance) P-C4' energy: -37.855
flat angles C4'-P-C4' energy: -42.132
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -47.509
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: 8
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -604.143689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.143689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.423084 (E_RNA)
where:
Base-Base interactions energy: -424.976
where: short stacking energy: -169.130
Base-Backbone interact. energy: 0.223
local terms energy: -180.670105
where:
bonds (distance) C4'-P energy: -33.720
bonds (distance) P-C4' energy: -31.107
flat angles C4'-P-C4' energy: -39.527
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -49.142
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -596.700833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.700833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.028656 (E_RNA)
where:
Base-Base interactions energy: -414.895
where: short stacking energy: -169.723
Base-Backbone interact. energy: 0.792
local terms energy: -182.926206
where:
bonds (distance) C4'-P energy: -36.690
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -39.660
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -52.598
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: 10, replica: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -583.969994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.969994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.583363 (E_RNA)
where:
Base-Base interactions energy: -396.480
where: short stacking energy: -152.648
Base-Backbone interact. energy: -1.183
local terms energy: -186.920764
where:
bonds (distance) C4'-P energy: -35.213
bonds (distance) P-C4' energy: -43.421
flat angles C4'-P-C4' energy: -40.657
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -42.614
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: 1, replica: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -701.459441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.459441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.922754 (E_RNA)
where:
Base-Base interactions energy: -469.806
where: short stacking energy: -199.768
Base-Backbone interact. energy: -1.180
local terms energy: -230.936431
where:
bonds (distance) C4'-P energy: -43.262
bonds (distance) P-C4' energy: -43.135
flat angles C4'-P-C4' energy: -44.534
flat angles P-C4'-P energy: -37.519
tors. eta vs tors. theta energy: -62.487
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: 2, replica: 1
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -697.569548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.569548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.821992 (E_RNA)
where:
Base-Base interactions energy: -475.898
where: short stacking energy: -196.657
Base-Backbone interact. energy: -0.618
local terms energy: -221.306638
where:
bonds (distance) C4'-P energy: -43.172
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -43.412
flat angles P-C4'-P energy: -34.320
tors. eta vs tors. theta energy: -63.548
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -667.023598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.023598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.255103 (E_RNA)
where:
Base-Base interactions energy: -469.882
where: short stacking energy: -193.223
Base-Backbone interact. energy: -0.272
local terms energy: -198.101718
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -39.625
flat angles C4'-P-C4' energy: -43.006
flat angles P-C4'-P energy: -32.302
tors. eta vs tors. theta energy: -53.414
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: 4, replica: 6
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -651.610699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.610699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.523373 (E_RNA)
where:
Base-Base interactions energy: -448.899
where: short stacking energy: -184.964
Base-Backbone interact. energy: -0.461
local terms energy: -203.163076
where:
bonds (distance) C4'-P energy: -33.924
bonds (distance) P-C4' energy: -42.677
flat angles C4'-P-C4' energy: -42.050
flat angles P-C4'-P energy: -31.391
tors. eta vs tors. theta energy: -53.122
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: 7
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -628.662118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.662118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.901131 (E_RNA)
where:
Base-Base interactions energy: -432.612
where: short stacking energy: -186.552
Base-Backbone interact. energy: -1.098
local terms energy: -196.190625
where:
bonds (distance) C4'-P energy: -36.784
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -44.766
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -59.387
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: 6, replica: 9
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -633.289660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.289660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.050509 (E_RNA)
where:
Base-Base interactions energy: -440.321
where: short stacking energy: -177.920
Base-Backbone interact. energy: -1.119
local terms energy: -192.611467
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -35.106
flat angles C4'-P-C4' energy: -39.562
flat angles P-C4'-P energy: -30.338
tors. eta vs tors. theta energy: -54.646
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -615.488652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.506470 (E_RNA)
where:
Base-Base interactions energy: -429.321
where: short stacking energy: -171.184
Base-Backbone interact. energy: -0.880
local terms energy: -186.305574
where:
bonds (distance) C4'-P energy: -42.734
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -38.230
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -56.211
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -578.233568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.233568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.884025 (E_RNA)
where:
Base-Base interactions energy: -410.981
where: short stacking energy: -156.322
Base-Backbone interact. energy: -1.863
local terms energy: -167.039463
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -36.940
flat angles C4'-P-C4' energy: -39.126
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -50.942
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: 9, replica: 10
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -582.805121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.805121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.137949 (E_RNA)
where:
Base-Base interactions energy: -411.611
where: short stacking energy: -167.306
Base-Backbone interact. energy: 1.396
local terms energy: -172.923161
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -25.474
tors. eta vs tors. theta energy: -50.162
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: 10, replica: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -576.193344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.193344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.178822 (E_RNA)
where:
Base-Base interactions energy: -399.955
where: short stacking energy: -159.441
Base-Backbone interact. energy: -0.985
local terms energy: -176.239437
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -42.562
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -49.619
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -706.639806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.639806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.031564 (E_RNA)
where:
Base-Base interactions energy: -480.249
where: short stacking energy: -202.838
Base-Backbone interact. energy: -1.535
local terms energy: -225.248374
where:
bonds (distance) C4'-P energy: -40.054
bonds (distance) P-C4' energy: -37.673
flat angles C4'-P-C4' energy: -47.047
flat angles P-C4'-P energy: -33.801
tors. eta vs tors. theta energy: -66.673
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: 2
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -674.280020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.280020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.059801 (E_RNA)
where:
Base-Base interactions energy: -464.670
where: short stacking energy: -204.620
Base-Backbone interact. energy: -0.815
local terms energy: -209.574839
where:
bonds (distance) C4'-P energy: -44.278
bonds (distance) P-C4' energy: -35.657
flat angles C4'-P-C4' energy: -42.065
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -61.980
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -682.708972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.708972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.053796 (E_RNA)
where:
Base-Base interactions energy: -470.216
where: short stacking energy: -189.143
Base-Backbone interact. energy: -0.131
local terms energy: -212.706869
where:
bonds (distance) C4'-P energy: -35.983
bonds (distance) P-C4' energy: -47.188
flat angles C4'-P-C4' energy: -44.380
flat angles P-C4'-P energy: -29.035
tors. eta vs tors. theta energy: -56.122
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -651.953193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.953193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.551282 (E_RNA)
where:
Base-Base interactions energy: -451.410
where: short stacking energy: -189.773
Base-Backbone interact. energy: 1.000
local terms energy: -202.141710
where:
bonds (distance) C4'-P energy: -39.007
bonds (distance) P-C4' energy: -37.652
flat angles C4'-P-C4' energy: -42.478
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -57.609
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -642.865992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.865992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.283883 (E_RNA)
where:
Base-Base interactions energy: -447.620
where: short stacking energy: -191.985
Base-Backbone interact. energy: 2.249
local terms energy: -197.913012
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -41.323
flat angles C4'-P-C4' energy: -40.902
flat angles P-C4'-P energy: -31.563
tors. eta vs tors. theta energy: -53.572
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: 9
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -621.917747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.917747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.298847 (E_RNA)
where:
Base-Base interactions energy: -424.681
where: short stacking energy: -170.464
Base-Backbone interact. energy: -0.521
local terms energy: -198.097474
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -41.283
flat angles C4'-P-C4' energy: -37.408
flat angles P-C4'-P energy: -27.542
tors. eta vs tors. theta energy: -58.375
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: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -578.584361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.584361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.335699 (E_RNA)
where:
Base-Base interactions energy: -402.163
where: short stacking energy: -169.141
Base-Backbone interact. energy: -0.814
local terms energy: -179.358657
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -36.663
flat angles C4'-P-C4' energy: -40.261
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -43.881
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -593.241384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.461311 (E_RNA)
where:
Base-Base interactions energy: -407.981
where: short stacking energy: -159.964
Base-Backbone interact. energy: -0.021
local terms energy: -186.459346
where:
bonds (distance) C4'-P energy: -39.022
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -28.208
tors. eta vs tors. theta energy: -53.770
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -575.475049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.475049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.958920 (E_RNA)
where:
Base-Base interactions energy: -397.460
where: short stacking energy: -154.788
Base-Backbone interact. energy: -0.847
local terms energy: -178.652156
where:
bonds (distance) C4'-P energy: -38.770
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -38.114
flat angles P-C4'-P energy: -16.762
tors. eta vs tors. theta energy: -52.605
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: 10, replica: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -573.734876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.734876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.479508 (E_RNA)
where:
Base-Base interactions energy: -413.723
where: short stacking energy: -168.061
Base-Backbone interact. energy: -0.774
local terms energy: -159.982252
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -36.560
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -48.488
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: 5
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -705.916728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.916728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.422487 (E_RNA)
where:
Base-Base interactions energy: -488.376
where: short stacking energy: -191.892
Base-Backbone interact. energy: -0.010
local terms energy: -218.036569
where:
bonds (distance) C4'-P energy: -35.288
bonds (distance) P-C4' energy: -47.858
flat angles C4'-P-C4' energy: -41.022
flat angles P-C4'-P energy: -35.649
tors. eta vs tors. theta energy: -58.221
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -672.438331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.438331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.893617 (E_RNA)
where:
Base-Base interactions energy: -476.176
where: short stacking energy: -185.623
Base-Backbone interact. energy: -1.176
local terms energy: -195.541553
where:
bonds (distance) C4'-P energy: -41.541
bonds (distance) P-C4' energy: -38.259
flat angles C4'-P-C4' energy: -40.151
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -54.539
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: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -664.498531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.498531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.645152 (E_RNA)
where:
Base-Base interactions energy: -455.117
where: short stacking energy: -184.520
Base-Backbone interact. energy: -0.812
local terms energy: -209.716626
where:
bonds (distance) C4'-P energy: -35.259
bonds (distance) P-C4' energy: -42.921
flat angles C4'-P-C4' energy: -42.917
flat angles P-C4'-P energy: -35.347
tors. eta vs tors. theta energy: -53.272
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: 4, replica: 1
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -659.671086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.671086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.195868 (E_RNA)
where:
Base-Base interactions energy: -453.778
where: short stacking energy: -182.628
Base-Backbone interact. energy: -0.307
local terms energy: -206.110365
where:
bonds (distance) C4'-P energy: -36.742
bonds (distance) P-C4' energy: -39.668
flat angles C4'-P-C4' energy: -37.272
flat angles P-C4'-P energy: -32.333
tors. eta vs tors. theta energy: -60.096
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -644.338725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.338725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.732165 (E_RNA)
where:
Base-Base interactions energy: -434.595
where: short stacking energy: -176.409
Base-Backbone interact. energy: -1.161
local terms energy: -208.976239
where:
bonds (distance) C4'-P energy: -37.869
bonds (distance) P-C4' energy: -36.233
flat angles C4'-P-C4' energy: -46.311
flat angles P-C4'-P energy: -32.904
tors. eta vs tors. theta energy: -55.659
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -616.888717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.888717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.783083 (E_RNA)
where:
Base-Base interactions energy: -442.075
where: short stacking energy: -170.727
Base-Backbone interact. energy: -0.090
local terms energy: -175.618137
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -39.348
flat angles C4'-P-C4' energy: -37.110
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -53.207
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -615.344926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.344926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.004993 (E_RNA)
where:
Base-Base interactions energy: -426.237
where: short stacking energy: -180.098
Base-Backbone interact. energy: -0.193
local terms energy: -190.575322
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -40.304
flat angles C4'-P-C4' energy: -40.595
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -54.363
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: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -577.184875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.184875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.201640 (E_RNA)
where:
Base-Base interactions energy: -412.227
where: short stacking energy: -175.597
Base-Backbone interact. energy: -1.074
local terms energy: -164.900308
where:
bonds (distance) C4'-P energy: -36.073
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -24.875
flat angles P-C4'-P energy: -19.987
tors. eta vs tors. theta energy: -54.186
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -594.901985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.901985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.326219 (E_RNA)
where:
Base-Base interactions energy: -409.773
where: short stacking energy: -163.028
Base-Backbone interact. energy: -0.116
local terms energy: -185.436880
where:
bonds (distance) C4'-P energy: -33.057
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -41.511
flat angles P-C4'-P energy: -29.337
tors. eta vs tors. theta energy: -51.305
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: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -578.369358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.568602 (E_RNA)
where:
Base-Base interactions energy: -394.198
where: short stacking energy: -149.942
Base-Backbone interact. energy: 0.609
local terms energy: -187.979218
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -39.725
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -31.324
tors. eta vs tors. theta energy: -48.241
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -702.639470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.639470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.931571 (E_RNA)
where:
Base-Base interactions energy: -497.108
where: short stacking energy: -202.646
Base-Backbone interact. energy: -1.197
local terms energy: -204.626171
where:
bonds (distance) C4'-P energy: -40.725
bonds (distance) P-C4' energy: -34.447
flat angles C4'-P-C4' energy: -46.217
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -57.884
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: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -694.747454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.747454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.637143 (E_RNA)
where:
Base-Base interactions energy: -483.820
where: short stacking energy: -201.077
Base-Backbone interact. energy: -1.347
local terms energy: -210.469705
where:
bonds (distance) C4'-P energy: -35.393
bonds (distance) P-C4' energy: -42.561
flat angles C4'-P-C4' energy: -43.596
flat angles P-C4'-P energy: -28.014
tors. eta vs tors. theta energy: -60.905
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -674.102112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.352732 (E_RNA)
where:
Base-Base interactions energy: -462.652
where: short stacking energy: -186.191
Base-Backbone interact. energy: 1.637
local terms energy: -213.337816
where:
bonds (distance) C4'-P energy: -37.073
bonds (distance) P-C4' energy: -40.552
flat angles C4'-P-C4' energy: -46.914
flat angles P-C4'-P energy: -32.953
tors. eta vs tors. theta energy: -55.846
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: 4, replica: 9
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -637.256470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.511831 (E_RNA)
where:
Base-Base interactions energy: -450.094
where: short stacking energy: -169.693
Base-Backbone interact. energy: -0.379
local terms energy: -188.038761
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -31.390
flat angles C4'-P-C4' energy: -44.509
flat angles P-C4'-P energy: -30.600
tors. eta vs tors. theta energy: -51.407
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -658.732236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.732236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.764310 (E_RNA)
where:
Base-Base interactions energy: -463.672
where: short stacking energy: -181.429
Base-Backbone interact. energy: 0.315
local terms energy: -196.407667
where:
bonds (distance) C4'-P energy: -36.537
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -44.533
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -60.375
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -627.059863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.663301 (E_RNA)
where:
Base-Base interactions energy: -439.009
where: short stacking energy: -170.613
Base-Backbone interact. energy: -0.278
local terms energy: -188.376220
where:
bonds (distance) C4'-P energy: -32.442
bonds (distance) P-C4' energy: -35.620
flat angles C4'-P-C4' energy: -43.092
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -56.996
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: 7, replica: 10
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -598.326004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.326004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.747992 (E_RNA)
where:
Base-Base interactions energy: -412.491
where: short stacking energy: -169.150
Base-Backbone interact. energy: -0.876
local terms energy: -186.381486
where:
bonds (distance) C4'-P energy: -33.709
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -41.924
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -57.710
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -598.626454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.626454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.801914 (E_RNA)
where:
Base-Base interactions energy: -404.991
where: short stacking energy: -174.123
Base-Backbone interact. energy: -0.543
local terms energy: -194.268041
where:
bonds (distance) C4'-P energy: -36.159
bonds (distance) P-C4' energy: -41.040
flat angles C4'-P-C4' energy: -35.933
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -56.858
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -555.693907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.693907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.289886 (E_RNA)
where:
Base-Base interactions energy: -397.623
where: short stacking energy: -147.114
Base-Backbone interact. energy: -0.569
local terms energy: -163.097629
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -52.806
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -544.173889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.173889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.907375 (E_RNA)
where:
Base-Base interactions energy: -389.795
where: short stacking energy: -148.057
Base-Backbone interact. energy: -1.529
local terms energy: -153.583031
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -19.866
flat angles C4'-P-C4' energy: -39.194
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -42.441
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: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -690.063834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.063834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.149499 (E_RNA)
where:
Base-Base interactions energy: -472.938
where: short stacking energy: -191.747
Base-Backbone interact. energy: -0.605
local terms energy: -221.606630
where:
bonds (distance) C4'-P energy: -37.720
bonds (distance) P-C4' energy: -41.082
flat angles C4'-P-C4' energy: -47.828
flat angles P-C4'-P energy: -34.890
tors. eta vs tors. theta energy: -60.087
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -689.917635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.917635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.289467 (E_RNA)
where:
Base-Base interactions energy: -483.744
where: short stacking energy: -192.575
Base-Backbone interact. energy: 0.368
local terms energy: -206.913382
where:
bonds (distance) C4'-P energy: -37.708
bonds (distance) P-C4' energy: -36.846
flat angles C4'-P-C4' energy: -46.634
flat angles P-C4'-P energy: -30.064
tors. eta vs tors. theta energy: -55.661
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -669.143511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.143511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.461498 (E_RNA)
where:
Base-Base interactions energy: -464.150
where: short stacking energy: -187.121
Base-Backbone interact. energy: -0.636
local terms energy: -204.675759
where:
bonds (distance) C4'-P energy: -34.665
bonds (distance) P-C4' energy: -35.659
flat angles C4'-P-C4' energy: -48.272
flat angles P-C4'-P energy: -28.444
tors. eta vs tors. theta energy: -57.635
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -651.661301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.961790 (E_RNA)
where:
Base-Base interactions energy: -469.112
where: short stacking energy: -195.425
Base-Backbone interact. energy: 1.436
local terms energy: -184.285518
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -36.219
flat angles C4'-P-C4' energy: -36.904
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -59.429
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -654.553012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.397526 (E_RNA)
where:
Base-Base interactions energy: -466.669
where: short stacking energy: -183.459
Base-Backbone interact. energy: -0.375
local terms energy: -188.353426
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -44.564
flat angles P-C4'-P energy: -28.006
tors. eta vs tors. theta energy: -55.532
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: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -618.687809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.687809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.993440 (E_RNA)
where:
Base-Base interactions energy: -435.833
where: short stacking energy: -180.743
Base-Backbone interact. energy: 1.340
local terms energy: -184.500547
where:
bonds (distance) C4'-P energy: -36.551
bonds (distance) P-C4' energy: -34.169
flat angles C4'-P-C4' energy: -40.191
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -54.869
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: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -613.841703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.057371 (E_RNA)
where:
Base-Base interactions energy: -425.737
where: short stacking energy: -169.548
Base-Backbone interact. energy: 2.168
local terms energy: -190.488195
where:
bonds (distance) C4'-P energy: -34.999
bonds (distance) P-C4' energy: -39.712
flat angles C4'-P-C4' energy: -42.919
flat angles P-C4'-P energy: -30.900
tors. eta vs tors. theta energy: -41.958
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: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -595.226335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.226335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.193212 (E_RNA)
where:
Base-Base interactions energy: -420.231
where: short stacking energy: -172.420
Base-Backbone interact. energy: -0.803
local terms energy: -179.159869
where:
bonds (distance) C4'-P energy: -36.991
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -53.732
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -588.125757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.125757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.776185 (E_RNA)
where:
Base-Base interactions energy: -410.593
where: short stacking energy: -169.129
Base-Backbone interact. energy: -1.097
local terms energy: -177.086662
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -29.970
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -568.929156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.929156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.867527 (E_RNA)
where:
Base-Base interactions energy: -406.969
where: short stacking energy: -162.399
Base-Backbone interact. energy: -0.622
local terms energy: -162.276595
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -701.274725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.274725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.707946 (E_RNA)
where:
Base-Base interactions energy: -477.063
where: short stacking energy: -204.231
Base-Backbone interact. energy: 5.190
local terms energy: -229.835159
where:
bonds (distance) C4'-P energy: -40.676
bonds (distance) P-C4' energy: -42.592
flat angles C4'-P-C4' energy: -47.746
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -60.759
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: 2, replica: 2
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -693.097324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.097324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.891839 (E_RNA)
where:
Base-Base interactions energy: -472.097
where: short stacking energy: -194.365
Base-Backbone interact. energy: -0.739
local terms energy: -221.055582
where:
bonds (distance) C4'-P energy: -42.113
bonds (distance) P-C4' energy: -42.206
flat angles C4'-P-C4' energy: -45.876
flat angles P-C4'-P energy: -30.531
tors. eta vs tors. theta energy: -60.329
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: 3, replica: 5
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -675.671954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.671954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.922166 (E_RNA)
where:
Base-Base interactions energy: -463.862
where: short stacking energy: -181.111
Base-Backbone interact. energy: -1.252
local terms energy: -210.808010
where:
bonds (distance) C4'-P energy: -46.273
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -43.414
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -58.356
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: 371
Temperature: 1.050000
Total energy: -661.780329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.780329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.057249 (E_RNA)
where:
Base-Base interactions energy: -468.718
where: short stacking energy: -197.133
Base-Backbone interact. energy: -0.897
local terms energy: -192.442287
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -39.762
flat angles P-C4'-P energy: -32.160
tors. eta vs tors. theta energy: -55.402
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: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -652.881787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.156745 (E_RNA)
where:
Base-Base interactions energy: -458.086
where: short stacking energy: -180.148
Base-Backbone interact. energy: -0.534
local terms energy: -194.537231
where:
bonds (distance) C4'-P energy: -34.867
bonds (distance) P-C4' energy: -43.975
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -57.620
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: 6, replica: 4
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -613.647186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.647186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.052949 (E_RNA)
where:
Base-Base interactions energy: -422.681
where: short stacking energy: -163.469
Base-Backbone interact. energy: -0.167
local terms energy: -191.204565
where:
bonds (distance) C4'-P energy: -43.085
bonds (distance) P-C4' energy: -33.654
flat angles C4'-P-C4' energy: -40.130
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -52.349
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: 7, replica: 6
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -603.163109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.163109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.370632 (E_RNA)
where:
Base-Base interactions energy: -417.967
where: short stacking energy: -175.774
Base-Backbone interact. energy: -0.245
local terms energy: -186.158256
where:
bonds (distance) C4'-P energy: -31.661
bonds (distance) P-C4' energy: -42.236
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -28.190
tors. eta vs tors. theta energy: -47.727
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: 3
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -584.076891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.076891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.596557 (E_RNA)
where:
Base-Base interactions energy: -406.551
where: short stacking energy: -158.417
Base-Backbone interact. energy: -1.439
local terms energy: -176.607206
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -36.741
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -30.447
tors. eta vs tors. theta energy: -44.824
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: 10
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -575.305471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.305471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.250430 (E_RNA)
where:
Base-Base interactions energy: -403.431
where: short stacking energy: -177.347
Base-Backbone interact. energy: -0.621
local terms energy: -172.197739
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -38.710
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -52.757
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -563.372550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.372550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.441450 (E_RNA)
where:
Base-Base interactions energy: -409.984
where: short stacking energy: -160.291
Base-Backbone interact. energy: -1.816
local terms energy: -152.640982
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -56.275
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -709.301244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.607196 (E_RNA)
where:
Base-Base interactions energy: -486.206
where: short stacking energy: -203.414
Base-Backbone interact. energy: -0.596
local terms energy: -222.805870
where:
bonds (distance) C4'-P energy: -37.129
bonds (distance) P-C4' energy: -47.809
flat angles C4'-P-C4' energy: -44.704
flat angles P-C4'-P energy: -34.334
tors. eta vs tors. theta energy: -58.830
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -675.389228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.265143 (E_RNA)
where:
Base-Base interactions energy: -469.927
where: short stacking energy: -190.634
Base-Backbone interact. energy: -0.936
local terms energy: -205.401864
where:
bonds (distance) C4'-P energy: -37.899
bonds (distance) P-C4' energy: -37.386
flat angles C4'-P-C4' energy: -41.544
flat angles P-C4'-P energy: -33.862
tors. eta vs tors. theta energy: -54.711
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: 3, replica: 9
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -682.447005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.447005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.683746 (E_RNA)
where:
Base-Base interactions energy: -470.090
where: short stacking energy: -188.011
Base-Backbone interact. energy: -0.947
local terms energy: -211.647529
where:
bonds (distance) C4'-P energy: -34.152
bonds (distance) P-C4' energy: -44.178
flat angles C4'-P-C4' energy: -45.334
flat angles P-C4'-P energy: -29.269
tors. eta vs tors. theta energy: -58.715
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: 372
Temperature: 1.050000
Total energy: -668.455427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.455427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.011324 (E_RNA)
where:
Base-Base interactions energy: -447.260
where: short stacking energy: -185.511
Base-Backbone interact. energy: 1.137
local terms energy: -222.888148
where:
bonds (distance) C4'-P energy: -47.404
bonds (distance) P-C4' energy: -37.301
flat angles C4'-P-C4' energy: -43.073
flat angles P-C4'-P energy: -31.937
tors. eta vs tors. theta energy: -63.173
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -623.331017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.331017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.813959 (E_RNA)
where:
Base-Base interactions energy: -438.122
where: short stacking energy: -179.029
Base-Backbone interact. energy: -0.782
local terms energy: -185.910227
where:
bonds (distance) C4'-P energy: -35.722
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -40.870
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -54.341
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: 6, replica: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -644.391632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.391632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.956950 (E_RNA)
where:
Base-Base interactions energy: -457.713
where: short stacking energy: -183.594
Base-Backbone interact. energy: -0.860
local terms energy: -186.384008
where:
bonds (distance) C4'-P energy: -39.477
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -58.766
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -607.639911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.639911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.310931 (E_RNA)
where:
Base-Base interactions energy: -424.043
where: short stacking energy: -165.464
Base-Backbone interact. energy: -1.021
local terms energy: -183.247463
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -43.857
flat angles C4'-P-C4' energy: -38.643
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -52.953
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: 3
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -584.211809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.701667 (E_RNA)
where:
Base-Base interactions energy: -407.148
where: short stacking energy: -165.063
Base-Backbone interact. energy: -0.516
local terms energy: -177.037037
where:
bonds (distance) C4'-P energy: -36.664
bonds (distance) P-C4' energy: -35.952
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -46.966
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: 372
Temperature: 1.300000
Total energy: -583.955933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.955933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.659080 (E_RNA)
where:
Base-Base interactions energy: -413.354
where: short stacking energy: -156.424
Base-Backbone interact. energy: -0.442
local terms energy: -170.863521
where:
bonds (distance) C4'-P energy: -32.875
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -38.775
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -40.290
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: 10, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -572.076949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.076949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.108431 (E_RNA)
where:
Base-Base interactions energy: -405.168
where: short stacking energy: -165.462
Base-Backbone interact. energy: -0.846
local terms energy: -167.093864
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -23.662
flat angles C4'-P-C4' energy: -36.198
flat angles P-C4'-P energy: -29.075
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -701.128149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.497585 (E_RNA)
where:
Base-Base interactions energy: -489.878
where: short stacking energy: -191.656
Base-Backbone interact. energy: -0.964
local terms energy: -210.655591
where:
bonds (distance) C4'-P energy: -38.764
bonds (distance) P-C4' energy: -38.909
flat angles C4'-P-C4' energy: -43.759
flat angles P-C4'-P energy: -33.396
tors. eta vs tors. theta energy: -55.828
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: 2, replica: 9
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -687.155565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.155565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.563045 (E_RNA)
where:
Base-Base interactions energy: -475.641
where: short stacking energy: -195.479
Base-Backbone interact. energy: -0.970
local terms energy: -210.952510
where:
bonds (distance) C4'-P energy: -46.290
bonds (distance) P-C4' energy: -37.025
flat angles C4'-P-C4' energy: -43.552
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -58.252
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -664.524260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.524260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.951333 (E_RNA)
where:
Base-Base interactions energy: -455.452
where: short stacking energy: -183.943
Base-Backbone interact. energy: 1.112
local terms energy: -210.611794
where:
bonds (distance) C4'-P energy: -38.494
bonds (distance) P-C4' energy: -42.665
flat angles C4'-P-C4' energy: -43.784
flat angles P-C4'-P energy: -31.249
tors. eta vs tors. theta energy: -54.420
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: 4
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -625.368541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.090366 (E_RNA)
where:
Base-Base interactions energy: -442.611
where: short stacking energy: -177.083
Base-Backbone interact. energy: -0.154
local terms energy: -183.324965
where:
bonds (distance) C4'-P energy: -39.979
bonds (distance) P-C4' energy: -37.823
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -52.835
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -660.328434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.328434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.119740 (E_RNA)
where:
Base-Base interactions energy: -453.884
where: short stacking energy: -191.850
Base-Backbone interact. energy: 2.919
local terms energy: -210.155664
where:
bonds (distance) C4'-P energy: -36.498
bonds (distance) P-C4' energy: -40.767
flat angles C4'-P-C4' energy: -42.128
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -62.098
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -636.636520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.636520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.112026 (E_RNA)
where:
Base-Base interactions energy: -442.811
where: short stacking energy: -183.614
Base-Backbone interact. energy: -0.382
local terms energy: -193.919453
where:
bonds (distance) C4'-P energy: -33.171
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -43.433
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: -53.913
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: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -622.318772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.318772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.885237 (E_RNA)
where:
Base-Base interactions energy: -443.397
where: short stacking energy: -183.391
Base-Backbone interact. energy: -0.304
local terms energy: -179.184277
where:
bonds (distance) C4'-P energy: -33.863
bonds (distance) P-C4' energy: -40.147
flat angles C4'-P-C4' energy: -36.468
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -45.932
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: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -604.912981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.912981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.288617 (E_RNA)
where:
Base-Base interactions energy: -430.675
where: short stacking energy: -181.896
Base-Backbone interact. energy: -0.447
local terms energy: -174.166717
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -40.743
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -45.827
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: 9, replica: 3
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -566.033346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.033346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.968461 (E_RNA)
where:
Base-Base interactions energy: -410.734
where: short stacking energy: -160.129
Base-Backbone interact. energy: -0.731
local terms energy: -156.504240
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -33.994
flat angles P-C4'-P energy: -13.619
tors. eta vs tors. theta energy: -49.386
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -571.979663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.979663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.807610 (E_RNA)
where:
Base-Base interactions energy: -396.961
where: short stacking energy: -155.133
Base-Backbone interact. energy: 0.134
local terms energy: -176.981109
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -25.555
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -711.138481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.138481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.638808 (E_RNA)
where:
Base-Base interactions energy: -492.368
where: short stacking energy: -200.967
Base-Backbone interact. energy: -0.558
local terms energy: -218.713264
where:
bonds (distance) C4'-P energy: -39.085
bonds (distance) P-C4' energy: -47.578
flat angles C4'-P-C4' energy: -41.591
flat angles P-C4'-P energy: -31.332
tors. eta vs tors. theta energy: -59.128
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: 374
Temperature: 0.950000
Total energy: -691.107508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.107508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.707307 (E_RNA)
where:
Base-Base interactions energy: -488.804
where: short stacking energy: -196.592
Base-Backbone interact. energy: -0.514
local terms energy: -202.389416
where:
bonds (distance) C4'-P energy: -35.141
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -44.421
flat angles P-C4'-P energy: -31.800
tors. eta vs tors. theta energy: -58.215
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -661.898792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.898792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.497016 (E_RNA)
where:
Base-Base interactions energy: -466.697
where: short stacking energy: -184.750
Base-Backbone interact. energy: -0.170
local terms energy: -195.629481
where:
bonds (distance) C4'-P energy: -36.237
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -47.738
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -56.543
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -646.370615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.370615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.141022 (E_RNA)
where:
Base-Base interactions energy: -444.983
where: short stacking energy: -184.415
Base-Backbone interact. energy: 0.802
local terms energy: -202.959453
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -37.611
flat angles C4'-P-C4' energy: -45.275
flat angles P-C4'-P energy: -29.617
tors. eta vs tors. theta energy: -55.860
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -649.350668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.350668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.857617 (E_RNA)
where:
Base-Base interactions energy: -431.775
where: short stacking energy: -181.921
Base-Backbone interact. energy: -0.542
local terms energy: -217.540874
where:
bonds (distance) C4'-P energy: -41.468
bonds (distance) P-C4' energy: -41.231
flat angles C4'-P-C4' energy: -42.956
flat angles P-C4'-P energy: -34.938
tors. eta vs tors. theta energy: -56.948
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: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -629.100013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.100013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.932931 (E_RNA)
where:
Base-Base interactions energy: -435.938
where: short stacking energy: -176.594
Base-Backbone interact. energy: 0.359
local terms energy: -194.354056
where:
bonds (distance) C4'-P energy: -37.978
bonds (distance) P-C4' energy: -34.532
flat angles C4'-P-C4' energy: -42.451
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -52.937
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: 7, replica: 10
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -635.018569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.942279 (E_RNA)
where:
Base-Base interactions energy: -434.861
where: short stacking energy: -172.012
Base-Backbone interact. energy: -0.140
local terms energy: -200.941230
where:
bonds (distance) C4'-P energy: -43.068
bonds (distance) P-C4' energy: -38.795
flat angles C4'-P-C4' energy: -37.798
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -56.249
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: 8, replica: 6
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -614.862011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.862011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.184104 (E_RNA)
where:
Base-Base interactions energy: -423.012
where: short stacking energy: -165.323
Base-Backbone interact. energy: -0.288
local terms energy: -192.884332
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -40.271
flat angles C4'-P-C4' energy: -37.406
flat angles P-C4'-P energy: -32.949
tors. eta vs tors. theta energy: -52.400
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -605.197464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.197464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.500816 (E_RNA)
where:
Base-Base interactions energy: -436.092
where: short stacking energy: -175.202
Base-Backbone interact. energy: -0.535
local terms energy: -169.873796
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -56.776
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: 10, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -551.518135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.518135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.211464 (E_RNA)
where:
Base-Base interactions energy: -392.600
where: short stacking energy: -156.558
Base-Backbone interact. energy: 1.112
local terms energy: -160.723962
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -37.479
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -38.464
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: 1, replica: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -695.669517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.669517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.171616 (E_RNA)
where:
Base-Base interactions energy: -484.994
where: short stacking energy: -208.160
Base-Backbone interact. energy: -0.666
local terms energy: -210.510896
where:
bonds (distance) C4'-P energy: -35.805
bonds (distance) P-C4' energy: -43.240
flat angles C4'-P-C4' energy: -44.908
flat angles P-C4'-P energy: -29.315
tors. eta vs tors. theta energy: -57.243
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -683.017104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.017104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.712824 (E_RNA)
where:
Base-Base interactions energy: -476.315
where: short stacking energy: -197.901
Base-Backbone interact. energy: -0.910
local terms energy: -206.488014
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -44.247
flat angles C4'-P-C4' energy: -42.451
flat angles P-C4'-P energy: -31.252
tors. eta vs tors. theta energy: -57.278
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: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -654.115683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.115683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.385879 (E_RNA)
where:
Base-Base interactions energy: -457.037
where: short stacking energy: -187.421
Base-Backbone interact. energy: -0.254
local terms energy: -197.095164
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -36.082
flat angles C4'-P-C4' energy: -47.768
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -59.869
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: 4, replica: 2
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -656.309706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.309706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.233618 (E_RNA)
where:
Base-Base interactions energy: -460.605
where: short stacking energy: -179.801
Base-Backbone interact. energy: -0.755
local terms energy: -195.873012
where:
bonds (distance) C4'-P energy: -28.779
bonds (distance) P-C4' energy: -45.313
flat angles C4'-P-C4' energy: -42.965
flat angles P-C4'-P energy: -28.394
tors. eta vs tors. theta energy: -50.422
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: 5, replica: 1
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -643.013989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.013989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.489821 (E_RNA)
where:
Base-Base interactions energy: -451.764
where: short stacking energy: -184.298
Base-Backbone interact. energy: -0.533
local terms energy: -191.192959
where:
bonds (distance) C4'-P energy: -36.069
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -39.285
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -55.480
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: 6, replica: 5
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -636.630233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.630233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.531370 (E_RNA)
where:
Base-Base interactions energy: -427.644
where: short stacking energy: -178.365
Base-Backbone interact. energy: -0.333
local terms energy: -209.554592
where:
bonds (distance) C4'-P energy: -40.563
bonds (distance) P-C4' energy: -42.498
flat angles C4'-P-C4' energy: -47.397
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -53.639
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -594.349471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.349471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.562456 (E_RNA)
where:
Base-Base interactions energy: -407.870
where: short stacking energy: -167.457
Base-Backbone interact. energy: -0.122
local terms energy: -186.570793
where:
bonds (distance) C4'-P energy: -31.212
bonds (distance) P-C4' energy: -35.031
flat angles C4'-P-C4' energy: -41.091
flat angles P-C4'-P energy: -28.624
tors. eta vs tors. theta energy: -50.613
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: 8
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -596.441386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.441386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.058363 (E_RNA)
where:
Base-Base interactions energy: -420.983
where: short stacking energy: -163.813
Base-Backbone interact. energy: 0.240
local terms energy: -176.315321
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -34.996
flat angles C4'-P-C4' energy: -39.448
flat angles P-C4'-P energy: -30.042
tors. eta vs tors. theta energy: -46.158
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: 6
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -590.416833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.416833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.706440 (E_RNA)
where:
Base-Base interactions energy: -412.571
where: short stacking energy: -172.901
Base-Backbone interact. energy: -0.247
local terms energy: -178.888045
where:
bonds (distance) C4'-P energy: -36.503
bonds (distance) P-C4' energy: -39.135
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -53.712
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: 10, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -530.926670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.926670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.747048 (E_RNA)
where:
Base-Base interactions energy: -376.915
where: short stacking energy: -142.146
Base-Backbone interact. energy: -0.266
local terms energy: -156.565694
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -35.870
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -33.176
Dist. restrs. and SS energy: 2.820 (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: 9
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -696.497220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.684683 (E_RNA)
where:
Base-Base interactions energy: -488.253
where: short stacking energy: -201.995
Base-Backbone interact. energy: 1.412
local terms energy: -209.844541
where:
bonds (distance) C4'-P energy: -36.816
bonds (distance) P-C4' energy: -36.265
flat angles C4'-P-C4' energy: -40.843
flat angles P-C4'-P energy: -36.738
tors. eta vs tors. theta energy: -59.182
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -687.921646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.921646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.439371 (E_RNA)
where:
Base-Base interactions energy: -478.766
where: short stacking energy: -200.727
Base-Backbone interact. energy: 3.089
local terms energy: -212.762640
where:
bonds (distance) C4'-P energy: -39.332
bonds (distance) P-C4' energy: -44.107
flat angles C4'-P-C4' energy: -45.663
flat angles P-C4'-P energy: -28.112
tors. eta vs tors. theta energy: -55.549
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -681.290538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.290538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.646681 (E_RNA)
where:
Base-Base interactions energy: -486.014
where: short stacking energy: -199.635
Base-Backbone interact. energy: 0.229
local terms energy: -195.861099
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -46.516
flat angles P-C4'-P energy: -33.083
tors. eta vs tors. theta energy: -55.809
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: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -649.851769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.851769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.653106 (E_RNA)
where:
Base-Base interactions energy: -458.330
where: short stacking energy: -190.210
Base-Backbone interact. energy: -0.541
local terms energy: -191.781778
where:
bonds (distance) C4'-P energy: -34.866
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -45.362
flat angles P-C4'-P energy: -26.072
tors. eta vs tors. theta energy: -55.392
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -665.963806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.402038 (E_RNA)
where:
Base-Base interactions energy: -467.177
where: short stacking energy: -186.611
Base-Backbone interact. energy: -0.606
local terms energy: -198.619079
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -38.351
flat angles C4'-P-C4' energy: -42.671
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -60.953
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -630.372611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.372611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.253600 (E_RNA)
where:
Base-Base interactions energy: -446.138
where: short stacking energy: -187.118
Base-Backbone interact. energy: 1.097
local terms energy: -186.212909
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -40.932
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -55.173
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -603.725676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.151411 (E_RNA)
where:
Base-Base interactions energy: -412.725
where: short stacking energy: -170.300
Base-Backbone interact. energy: -0.181
local terms energy: -191.245862
where:
bonds (distance) C4'-P energy: -40.992
bonds (distance) P-C4' energy: -34.079
flat angles C4'-P-C4' energy: -39.208
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -50.517
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: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -585.045136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.663871 (E_RNA)
where:
Base-Base interactions energy: -416.564
where: short stacking energy: -170.849
Base-Backbone interact. energy: -0.813
local terms energy: -168.287134
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -38.757
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -47.632
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: 3
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -580.286995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.286995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.296869 (E_RNA)
where:
Base-Base interactions energy: -401.102
where: short stacking energy: -165.569
Base-Backbone interact. energy: -0.625
local terms energy: -179.569664
where:
bonds (distance) C4'-P energy: -35.554
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -35.634
flat angles P-C4'-P energy: -28.253
tors. eta vs tors. theta energy: -51.752
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: 10, replica: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -567.155960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.155960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.604474 (E_RNA)
where:
Base-Base interactions energy: -396.469
where: short stacking energy: -167.407
Base-Backbone interact. energy: -1.173
local terms energy: -169.962392
where:
bonds (distance) C4'-P energy: -31.344
bonds (distance) P-C4' energy: -36.394
flat angles C4'-P-C4' energy: -39.851
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -43.643
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: 377
Temperature: 0.900000
Total energy: -698.539213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.539213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.047937 (E_RNA)
where:
Base-Base interactions energy: -477.608
where: short stacking energy: -215.328
Base-Backbone interact. energy: -0.764
local terms energy: -220.676626
where:
bonds (distance) C4'-P energy: -41.411
bonds (distance) P-C4' energy: -39.525
flat angles C4'-P-C4' energy: -43.859
flat angles P-C4'-P energy: -35.576
tors. eta vs tors. theta energy: -60.306
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -686.073153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.073153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.393170 (E_RNA)
where:
Base-Base interactions energy: -473.448
where: short stacking energy: -194.334
Base-Backbone interact. energy: -1.057
local terms energy: -211.888142
where:
bonds (distance) C4'-P energy: -42.815
bonds (distance) P-C4' energy: -35.431
flat angles C4'-P-C4' energy: -47.974
flat angles P-C4'-P energy: -27.167
tors. eta vs tors. theta energy: -58.501
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: 3, replica: 2
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -675.175805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.175805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.323874 (E_RNA)
where:
Base-Base interactions energy: -463.758
where: short stacking energy: -192.353
Base-Backbone interact. energy: -2.199
local terms energy: -209.366522
where:
bonds (distance) C4'-P energy: -34.626
bonds (distance) P-C4' energy: -41.849
flat angles C4'-P-C4' energy: -46.031
flat angles P-C4'-P energy: -28.329
tors. eta vs tors. theta energy: -58.531
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: 1
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -662.212335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.212335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.880799 (E_RNA)
where:
Base-Base interactions energy: -455.172
where: short stacking energy: -190.518
Base-Backbone interact. energy: 1.204
local terms energy: -208.912980
where:
bonds (distance) C4'-P energy: -32.709
bonds (distance) P-C4' energy: -41.407
flat angles C4'-P-C4' energy: -44.669
flat angles P-C4'-P energy: -30.391
tors. eta vs tors. theta energy: -59.737
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -644.977201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.977201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.412358 (E_RNA)
where:
Base-Base interactions energy: -448.729
where: short stacking energy: -176.894
Base-Backbone interact. energy: -0.490
local terms energy: -196.193574
where:
bonds (distance) C4'-P energy: -38.507
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -48.831
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -55.329
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: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -634.881527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.881527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.635323 (E_RNA)
where:
Base-Base interactions energy: -447.958
where: short stacking energy: -174.210
Base-Backbone interact. energy: -0.540
local terms energy: -187.137972
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -35.295
flat angles C4'-P-C4' energy: -42.016
flat angles P-C4'-P energy: -25.437
tors. eta vs tors. theta energy: -54.297
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: 10
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -602.127109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.127109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.060251 (E_RNA)
where:
Base-Base interactions energy: -409.451
where: short stacking energy: -164.808
Base-Backbone interact. energy: -0.162
local terms energy: -193.446988
where:
bonds (distance) C4'-P energy: -34.201
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -42.062
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -52.934
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -611.168301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.168301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.084963 (E_RNA)
where:
Base-Base interactions energy: -415.573
where: short stacking energy: -163.457
Base-Backbone interact. energy: -0.085
local terms energy: -196.426496
where:
bonds (distance) C4'-P energy: -41.137
bonds (distance) P-C4' energy: -38.393
flat angles C4'-P-C4' energy: -37.808
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -52.350
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: 8
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -572.299735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.299735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.891906 (E_RNA)
where:
Base-Base interactions energy: -409.805
where: short stacking energy: -172.686
Base-Backbone interact. energy: -0.573
local terms energy: -162.513563
where:
bonds (distance) C4'-P energy: -18.570
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -42.545
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -49.105
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: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -569.737564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.737564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.291805 (E_RNA)
where:
Base-Base interactions energy: -397.788
where: short stacking energy: -162.334
Base-Backbone interact. energy: -1.283
local terms energy: -171.220983
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -31.512
flat angles C4'-P-C4' energy: -39.226
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -50.988
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: 1, replica: 9
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -697.903253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.903253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.253765 (E_RNA)
where:
Base-Base interactions energy: -480.467
where: short stacking energy: -205.951
Base-Backbone interact. energy: -0.791
local terms energy: -216.995524
where:
bonds (distance) C4'-P energy: -40.379
bonds (distance) P-C4' energy: -42.508
flat angles C4'-P-C4' energy: -47.194
flat angles P-C4'-P energy: -30.318
tors. eta vs tors. theta energy: -56.597
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: 2, replica: 7
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -705.086840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.086840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.495307 (E_RNA)
where:
Base-Base interactions energy: -496.298
where: short stacking energy: -204.989
Base-Backbone interact. energy: -1.321
local terms energy: -207.875484
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -42.448
flat angles C4'-P-C4' energy: -40.026
flat angles P-C4'-P energy: -30.695
tors. eta vs tors. theta energy: -59.718
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -674.100196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.100196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.703691 (E_RNA)
where:
Base-Base interactions energy: -475.694
where: short stacking energy: -194.252
Base-Backbone interact. energy: -1.406
local terms energy: -197.604375
where:
bonds (distance) C4'-P energy: -35.007
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -43.182
flat angles P-C4'-P energy: -32.636
tors. eta vs tors. theta energy: -55.994
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: 4, replica: 1
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -670.204412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.204412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.575570 (E_RNA)
where:
Base-Base interactions energy: -471.072
where: short stacking energy: -181.657
Base-Backbone interact. energy: -0.603
local terms energy: -198.900772
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -38.685
flat angles C4'-P-C4' energy: -44.511
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -56.199
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: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -640.167919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.795561 (E_RNA)
where:
Base-Base interactions energy: -455.496
where: short stacking energy: -180.192
Base-Backbone interact. energy: 0.338
local terms energy: -185.638334
where:
bonds (distance) C4'-P energy: -39.687
bonds (distance) P-C4' energy: -34.313
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -50.793
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: 6, replica: 4
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -647.487296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.487296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.860769 (E_RNA)
where:
Base-Base interactions energy: -457.481
where: short stacking energy: -186.755
Base-Backbone interact. energy: -0.321
local terms energy: -191.059001
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -36.325
flat angles C4'-P-C4' energy: -43.475
flat angles P-C4'-P energy: -28.776
tors. eta vs tors. theta energy: -55.505
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -605.150159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.776259 (E_RNA)
where:
Base-Base interactions energy: -417.778
where: short stacking energy: -169.918
Base-Backbone interact. energy: -0.199
local terms energy: -187.799868
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -36.751
flat angles C4'-P-C4' energy: -38.907
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -50.580
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: 8, replica: 10
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -598.370326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.370326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.953103 (E_RNA)
where:
Base-Base interactions energy: -418.613
where: short stacking energy: -172.138
Base-Backbone interact. energy: 0.854
local terms energy: -182.194368
where:
bonds (distance) C4'-P energy: -37.272
bonds (distance) P-C4' energy: -37.035
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 1.583 (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: 8
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -563.751680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.751680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.426422 (E_RNA)
where:
Base-Base interactions energy: -398.538
where: short stacking energy: -147.489
Base-Backbone interact. energy: 4.081
local terms energy: -171.969375
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -25.573
flat angles C4'-P-C4' energy: -41.465
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -47.899
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: 10, replica: 6
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -556.317446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.317446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.782715 (E_RNA)
where:
Base-Base interactions energy: -410.853
where: short stacking energy: -159.013
Base-Backbone interact. energy: -1.417
local terms energy: -144.513293
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -40.306
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: 1, replica: 9
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -704.671378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.671378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.262760 (E_RNA)
where:
Base-Base interactions energy: -483.335
where: short stacking energy: -200.492
Base-Backbone interact. energy: 0.160
local terms energy: -222.087161
where:
bonds (distance) C4'-P energy: -42.112
bonds (distance) P-C4' energy: -40.582
flat angles C4'-P-C4' energy: -45.512
flat angles P-C4'-P energy: -34.444
tors. eta vs tors. theta energy: -59.437
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -695.968214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.968214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.343394 (E_RNA)
where:
Base-Base interactions energy: -479.678
where: short stacking energy: -190.198
Base-Backbone interact. energy: -0.924
local terms energy: -215.740745
where:
bonds (distance) C4'-P energy: -42.419
bonds (distance) P-C4' energy: -40.845
flat angles C4'-P-C4' energy: -40.632
flat angles P-C4'-P energy: -32.979
tors. eta vs tors. theta energy: -58.865
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: 2
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -674.949526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.949526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.290073 (E_RNA)
where:
Base-Base interactions energy: -482.110
where: short stacking energy: -186.309
Base-Backbone interact. energy: 2.216
local terms energy: -195.395981
where:
bonds (distance) C4'-P energy: -38.804
bonds (distance) P-C4' energy: -36.683
flat angles C4'-P-C4' energy: -40.353
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -52.779
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: 4, replica: 1
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -652.627490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.873606 (E_RNA)
where:
Base-Base interactions energy: -447.267
where: short stacking energy: -185.629
Base-Backbone interact. energy: -0.440
local terms energy: -206.166769
where:
bonds (distance) C4'-P energy: -38.166
bonds (distance) P-C4' energy: -36.794
flat angles C4'-P-C4' energy: -45.969
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -58.259
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: 5, replica: 5
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -658.208242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.208242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.610449 (E_RNA)
where:
Base-Base interactions energy: -457.098
where: short stacking energy: -183.264
Base-Backbone interact. energy: -0.338
local terms energy: -201.175046
where:
bonds (distance) C4'-P energy: -38.654
bonds (distance) P-C4' energy: -40.454
flat angles C4'-P-C4' energy: -38.678
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -56.027
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: 3
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -615.181564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.181564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.068003 (E_RNA)
where:
Base-Base interactions energy: -426.013
where: short stacking energy: -166.084
Base-Backbone interact. energy: -0.387
local terms energy: -189.668579
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -35.674
flat angles C4'-P-C4' energy: -40.243
flat angles P-C4'-P energy: -29.938
tors. eta vs tors. theta energy: -50.690
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: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -599.578382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.578382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.888015 (E_RNA)
where:
Base-Base interactions energy: -426.067
where: short stacking energy: -165.373
Base-Backbone interact. energy: -0.766
local terms energy: -173.055797
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -37.273
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -48.977
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: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -560.504792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.504792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.817301 (E_RNA)
where:
Base-Base interactions energy: -392.007
where: short stacking energy: -150.893
Base-Backbone interact. energy: -0.339
local terms energy: -169.471053
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -40.371
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -580.354730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.354730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.184921 (E_RNA)
where:
Base-Base interactions energy: -418.083
where: short stacking energy: -166.110
Base-Backbone interact. energy: -0.802
local terms energy: -162.300705
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -39.064
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -568.525293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.525293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.203622 (E_RNA)
where:
Base-Base interactions energy: -400.150
where: short stacking energy: -153.424
Base-Backbone interact. energy: -0.516
local terms energy: -168.538175
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -36.811
flat angles C4'-P-C4' energy: -40.258
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -42.957
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: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -700.473991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.473991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.044835 (E_RNA)
where:
Base-Base interactions energy: -482.034
where: short stacking energy: -198.660
Base-Backbone interact. energy: -0.994
local terms energy: -218.016517
where:
bonds (distance) C4'-P energy: -41.267
bonds (distance) P-C4' energy: -44.117
flat angles C4'-P-C4' energy: -46.499
flat angles P-C4'-P energy: -28.038
tors. eta vs tors. theta energy: -58.096
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: 2, replica: 9
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -682.909965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.909965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.179735 (E_RNA)
where:
Base-Base interactions energy: -466.474
where: short stacking energy: -182.954
Base-Backbone interact. energy: -1.100
local terms energy: -215.605580
where:
bonds (distance) C4'-P energy: -40.763
bonds (distance) P-C4' energy: -37.379
flat angles C4'-P-C4' energy: -44.264
flat angles P-C4'-P energy: -31.178
tors. eta vs tors. theta energy: -62.022
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: 2
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -669.070699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.703867 (E_RNA)
where:
Base-Base interactions energy: -463.257
where: short stacking energy: -186.069
Base-Backbone interact. energy: -0.913
local terms energy: -205.533800
where:
bonds (distance) C4'-P energy: -36.374
bonds (distance) P-C4' energy: -40.602
flat angles C4'-P-C4' energy: -44.658
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -57.988
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: 4, replica: 1
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -651.341243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.341243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.739606 (E_RNA)
where:
Base-Base interactions energy: -449.859
where: short stacking energy: -189.731
Base-Backbone interact. energy: -0.358
local terms energy: -201.522364
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -37.707
flat angles C4'-P-C4' energy: -45.609
flat angles P-C4'-P energy: -35.963
tors. eta vs tors. theta energy: -53.908
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: 5
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -659.301876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.301876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.723945 (E_RNA)
where:
Base-Base interactions energy: -457.475
where: short stacking energy: -182.484
Base-Backbone interact. energy: -1.140
local terms energy: -201.108478
where:
bonds (distance) C4'-P energy: -32.647
bonds (distance) P-C4' energy: -36.849
flat angles C4'-P-C4' energy: -43.809
flat angles P-C4'-P energy: -27.867
tors. eta vs tors. theta energy: -59.936
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -624.019991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.019991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.270840 (E_RNA)
where:
Base-Base interactions energy: -445.905
where: short stacking energy: -169.736
Base-Backbone interact. energy: -0.866
local terms energy: -177.500342
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -36.289
flat angles C4'-P-C4' energy: -37.694
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -56.317
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: 7, replica: 4
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -606.569619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.569619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.234074 (E_RNA)
where:
Base-Base interactions energy: -418.478
where: short stacking energy: -161.533
Base-Backbone interact. energy: -2.455
local terms energy: -186.300991
where:
bonds (distance) C4'-P energy: -35.778
bonds (distance) P-C4' energy: -36.800
flat angles C4'-P-C4' energy: -40.997
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -46.650
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: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -597.626164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.626164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.393514 (E_RNA)
where:
Base-Base interactions energy: -411.792
where: short stacking energy: -165.344
Base-Backbone interact. energy: -0.433
local terms energy: -186.168997
where:
bonds (distance) C4'-P energy: -32.938
bonds (distance) P-C4' energy: -41.114
flat angles C4'-P-C4' energy: -37.876
flat angles P-C4'-P energy: -29.455
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -591.597385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.597385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.432781 (E_RNA)
where:
Base-Base interactions energy: -418.292
where: short stacking energy: -167.092
Base-Backbone interact. energy: -0.537
local terms energy: -173.604095
where:
bonds (distance) C4'-P energy: -36.130
bonds (distance) P-C4' energy: -37.085
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -45.899
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: 380
Temperature: 1.350000
Total energy: -526.878044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.878044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.084144 (E_RNA)
where:
Base-Base interactions energy: -352.478
where: short stacking energy: -141.926
Base-Backbone interact. energy: -0.981
local terms energy: -174.624826
where:
bonds (distance) C4'-P energy: -34.035
bonds (distance) P-C4' energy: -35.215
flat angles C4'-P-C4' energy: -40.691
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -39.434
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: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -707.915074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.915074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.478464 (E_RNA)
where:
Base-Base interactions energy: -496.704
where: short stacking energy: -184.249
Base-Backbone interact. energy: -2.658
local terms energy: -209.116857
where:
bonds (distance) C4'-P energy: -43.927
bonds (distance) P-C4' energy: -36.054
flat angles C4'-P-C4' energy: -43.602
flat angles P-C4'-P energy: -32.247
tors. eta vs tors. theta energy: -53.287
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: 381
Temperature: 0.950000
Total energy: -680.503114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.503114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.981132 (E_RNA)
where:
Base-Base interactions energy: -466.763
where: short stacking energy: -194.188
Base-Backbone interact. energy: -0.199
local terms energy: -214.018751
where:
bonds (distance) C4'-P energy: -31.139
bonds (distance) P-C4' energy: -39.870
flat angles C4'-P-C4' energy: -47.526
flat angles P-C4'-P energy: -33.596
tors. eta vs tors. theta energy: -61.887
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: 2
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -681.269612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.269612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.666764 (E_RNA)
where:
Base-Base interactions energy: -472.961
where: short stacking energy: -186.601
Base-Backbone interact. energy: -1.056
local terms energy: -207.649244
where:
bonds (distance) C4'-P energy: -40.543
bonds (distance) P-C4' energy: -42.863
flat angles C4'-P-C4' energy: -41.654
flat angles P-C4'-P energy: -29.461
tors. eta vs tors. theta energy: -53.128
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: 4, replica: 5
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -655.839288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.839288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.761974 (E_RNA)
where:
Base-Base interactions energy: -460.563
where: short stacking energy: -184.961
Base-Backbone interact. energy: -0.759
local terms energy: -195.439949
where:
bonds (distance) C4'-P energy: -36.888
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -42.254
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -61.437
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -640.011880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.011880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.478429 (E_RNA)
where:
Base-Base interactions energy: -431.228
where: short stacking energy: -189.309
Base-Backbone interact. energy: 1.282
local terms energy: -210.532701
where:
bonds (distance) C4'-P energy: -35.832
bonds (distance) P-C4' energy: -43.401
flat angles C4'-P-C4' energy: -42.786
flat angles P-C4'-P energy: -31.342
tors. eta vs tors. theta energy: -57.172
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -641.069493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.069493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.069616 (E_RNA)
where:
Base-Base interactions energy: -427.698
where: short stacking energy: -175.906
Base-Backbone interact. energy: -0.641
local terms energy: -213.730193
where:
bonds (distance) C4'-P energy: -42.869
bonds (distance) P-C4' energy: -39.462
flat angles C4'-P-C4' energy: -46.703
flat angles P-C4'-P energy: -31.160
tors. eta vs tors. theta energy: -53.536
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: 7, replica: 3
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -614.727258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.727258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.603270 (E_RNA)
where:
Base-Base interactions energy: -432.416
where: short stacking energy: -174.247
Base-Backbone interact. energy: -0.299
local terms energy: -182.888115
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -38.160
flat angles C4'-P-C4' energy: -37.863
flat angles P-C4'-P energy: -28.290
tors. eta vs tors. theta energy: -48.441
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: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -592.127865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.127865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.165965 (E_RNA)
where:
Base-Base interactions energy: -416.396
where: short stacking energy: -178.042
Base-Backbone interact. energy: -0.764
local terms energy: -176.005593
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -35.688
flat angles C4'-P-C4' energy: -41.308
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -581.421706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.421706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.715032 (E_RNA)
where:
Base-Base interactions energy: -411.728
where: short stacking energy: -166.176
Base-Backbone interact. energy: 1.136
local terms energy: -171.123097
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -36.887
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -46.282
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: 10, replica: 10
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -523.599394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.730501 (E_RNA)
where:
Base-Base interactions energy: -375.156
where: short stacking energy: -154.373
Base-Backbone interact. energy: 2.214
local terms energy: -152.788335
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -692.345554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.345554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.580211 (E_RNA)
where:
Base-Base interactions energy: -473.559
where: short stacking energy: -195.752
Base-Backbone interact. energy: -1.283
local terms energy: -217.738182
where:
bonds (distance) C4'-P energy: -38.014
bonds (distance) P-C4' energy: -43.686
flat angles C4'-P-C4' energy: -43.705
flat angles P-C4'-P energy: -31.493
tors. eta vs tors. theta energy: -60.839
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: 7
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -707.529791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.529791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.674410 (E_RNA)
where:
Base-Base interactions energy: -497.611
where: short stacking energy: -212.387
Base-Backbone interact. energy: -0.251
local terms energy: -209.811433
where:
bonds (distance) C4'-P energy: -34.462
bonds (distance) P-C4' energy: -41.340
flat angles C4'-P-C4' energy: -46.638
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -60.206
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: 5
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -661.449179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.950771 (E_RNA)
where:
Base-Base interactions energy: -453.714
where: short stacking energy: -178.855
Base-Backbone interact. energy: -1.622
local terms energy: -206.614883
where:
bonds (distance) C4'-P energy: -40.413
bonds (distance) P-C4' energy: -35.077
flat angles C4'-P-C4' energy: -45.173
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -58.122
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -659.760091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.760091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.170972 (E_RNA)
where:
Base-Base interactions energy: -458.667
where: short stacking energy: -191.390
Base-Backbone interact. energy: -2.330
local terms energy: -199.174089
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -37.174
flat angles C4'-P-C4' energy: -41.862
flat angles P-C4'-P energy: -33.933
tors. eta vs tors. theta energy: -55.850
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -652.920968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.920968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.449474 (E_RNA)
where:
Base-Base interactions energy: -447.161
where: short stacking energy: -187.381
Base-Backbone interact. energy: -0.427
local terms energy: -205.861408
where:
bonds (distance) C4'-P energy: -39.129
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -44.905
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -57.968
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -630.784576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.784576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.249481 (E_RNA)
where:
Base-Base interactions energy: -428.923
where: short stacking energy: -176.047
Base-Backbone interact. energy: -2.367
local terms energy: -199.958949
where:
bonds (distance) C4'-P energy: -38.964
bonds (distance) P-C4' energy: -38.111
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -30.276
tors. eta vs tors. theta energy: -57.389
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: 8
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -594.153901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.153901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.914072 (E_RNA)
where:
Base-Base interactions energy: -414.127
where: short stacking energy: -165.983
Base-Backbone interact. energy: -1.352
local terms energy: -179.434888
where:
bonds (distance) C4'-P energy: -31.250
bonds (distance) P-C4' energy: -30.696
flat angles C4'-P-C4' energy: -42.645
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -48.132
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: 3
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -567.144820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.144820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.007040 (E_RNA)
where:
Base-Base interactions energy: -394.498
where: short stacking energy: -164.094
Base-Backbone interact. energy: -0.487
local terms energy: -173.022180
where:
bonds (distance) C4'-P energy: -35.024
bonds (distance) P-C4' energy: -36.508
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -26.319
tors. eta vs tors. theta energy: -41.995
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: 6
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -599.753007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.753007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.351075 (E_RNA)
where:
Base-Base interactions energy: -412.246
where: short stacking energy: -167.521
Base-Backbone interact. energy: -1.258
local terms energy: -186.846307
where:
bonds (distance) C4'-P energy: -39.937
bonds (distance) P-C4' energy: -33.665
flat angles C4'-P-C4' energy: -36.959
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -51.796
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: 382
Temperature: 1.350000
Total energy: -540.536974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.536974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.115315 (E_RNA)
where:
Base-Base interactions energy: -366.274
where: short stacking energy: -167.469
Base-Backbone interact. energy: -0.300
local terms energy: -178.541606
where:
bonds (distance) C4'-P energy: -37.566
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -37.825
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -51.979
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: 1, replica: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -690.858100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.858100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.459157 (E_RNA)
where:
Base-Base interactions energy: -466.808
where: short stacking energy: -195.238
Base-Backbone interact. energy: -0.978
local terms energy: -223.673154
where:
bonds (distance) C4'-P energy: -39.672
bonds (distance) P-C4' energy: -47.994
flat angles C4'-P-C4' energy: -47.271
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -62.116
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: 2, replica: 7
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -696.013334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.013334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.344748 (E_RNA)
where:
Base-Base interactions energy: -481.842
where: short stacking energy: -190.500
Base-Backbone interact. energy: -0.466
local terms energy: -214.036909
where:
bonds (distance) C4'-P energy: -36.168
bonds (distance) P-C4' energy: -40.419
flat angles C4'-P-C4' energy: -43.348
flat angles P-C4'-P energy: -36.045
tors. eta vs tors. theta energy: -58.057
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -680.526678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.526678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.247217 (E_RNA)
where:
Base-Base interactions energy: -459.837
where: short stacking energy: -184.534
Base-Backbone interact. energy: -0.608
local terms energy: -220.802772
where:
bonds (distance) C4'-P energy: -39.896
bonds (distance) P-C4' energy: -39.593
flat angles C4'-P-C4' energy: -48.231
flat angles P-C4'-P energy: -30.867
tors. eta vs tors. theta energy: -62.215
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: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -667.535798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.535798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.094917 (E_RNA)
where:
Base-Base interactions energy: -470.407
where: short stacking energy: -195.276
Base-Backbone interact. energy: -0.939
local terms energy: -196.748576
where:
bonds (distance) C4'-P energy: -41.616
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -42.350
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -55.629
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: 5, replica: 1
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -655.673950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.138611 (E_RNA)
where:
Base-Base interactions energy: -464.648
where: short stacking energy: -190.075
Base-Backbone interact. energy: -1.509
local terms energy: -189.981582
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -37.703
flat angles C4'-P-C4' energy: -40.965
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -56.037
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: 8
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -616.410286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.410286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.930247 (E_RNA)
where:
Base-Base interactions energy: -425.087
where: short stacking energy: -170.532
Base-Backbone interact. energy: -0.422
local terms energy: -191.421728
where:
bonds (distance) C4'-P energy: -37.194
bonds (distance) P-C4' energy: -36.181
flat angles C4'-P-C4' energy: -43.153
flat angles P-C4'-P energy: -29.763
tors. eta vs tors. theta energy: -45.130
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: 4
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -618.363517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.363517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.195648 (E_RNA)
where:
Base-Base interactions energy: -427.611
where: short stacking energy: -177.471
Base-Backbone interact. energy: -0.690
local terms energy: -190.894686
where:
bonds (distance) C4'-P energy: -31.321
bonds (distance) P-C4' energy: -33.422
flat angles C4'-P-C4' energy: -41.848
flat angles P-C4'-P energy: -29.950
tors. eta vs tors. theta energy: -54.354
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: 3
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -581.699506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.699506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.335488 (E_RNA)
where:
Base-Base interactions energy: -414.917
where: short stacking energy: -165.142
Base-Backbone interact. energy: -0.148
local terms energy: -167.270552
where:
bonds (distance) C4'-P energy: -31.734
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -33.220
tors. eta vs tors. theta energy: -42.851
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: 6
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -562.998976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.998976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.635110 (E_RNA)
where:
Base-Base interactions energy: -371.310
where: short stacking energy: -159.699
Base-Backbone interact. energy: -0.346
local terms energy: -193.979756
where:
bonds (distance) C4'-P energy: -40.265
bonds (distance) P-C4' energy: -37.551
flat angles C4'-P-C4' energy: -42.382
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -50.155
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -553.650773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.650773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.101283 (E_RNA)
where:
Base-Base interactions energy: -394.784
where: short stacking energy: -150.652
Base-Backbone interact. energy: -0.340
local terms energy: -158.977367
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -711.787100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.787100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.355758 (E_RNA)
where:
Base-Base interactions energy: -492.762
where: short stacking energy: -195.375
Base-Backbone interact. energy: -1.565
local terms energy: -218.029743
where:
bonds (distance) C4'-P energy: -40.985
bonds (distance) P-C4' energy: -49.326
flat angles C4'-P-C4' energy: -43.940
flat angles P-C4'-P energy: -28.760
tors. eta vs tors. theta energy: -55.018
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -701.855784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.106048 (E_RNA)
where:
Base-Base interactions energy: -484.753
where: short stacking energy: -193.081
Base-Backbone interact. energy: 0.219
local terms energy: -217.572088
where:
bonds (distance) C4'-P energy: -38.563
bonds (distance) P-C4' energy: -38.479
flat angles C4'-P-C4' energy: -48.519
flat angles P-C4'-P energy: -32.129
tors. eta vs tors. theta energy: -59.882
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: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -673.339686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.339686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.851792 (E_RNA)
where:
Base-Base interactions energy: -462.627
where: short stacking energy: -190.505
Base-Backbone interact. energy: -0.321
local terms energy: -210.904141
where:
bonds (distance) C4'-P energy: -42.535
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -43.374
flat angles P-C4'-P energy: -32.883
tors. eta vs tors. theta energy: -58.711
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -665.401948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.401948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.766845 (E_RNA)
where:
Base-Base interactions energy: -459.475
where: short stacking energy: -181.933
Base-Backbone interact. energy: -0.746
local terms energy: -205.546682
where:
bonds (distance) C4'-P energy: -39.781
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -45.612
flat angles P-C4'-P energy: -28.571
tors. eta vs tors. theta energy: -55.989
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: 5, replica: 8
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -624.512432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.512432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.972047 (E_RNA)
where:
Base-Base interactions energy: -445.209
where: short stacking energy: -186.763
Base-Backbone interact. energy: -1.297
local terms energy: -178.465425
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -37.857
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -50.211
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: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -627.038168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.038168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.815489 (E_RNA)
where:
Base-Base interactions energy: -433.079
where: short stacking energy: -181.125
Base-Backbone interact. energy: -1.114
local terms energy: -193.622460
where:
bonds (distance) C4'-P energy: -33.207
bonds (distance) P-C4' energy: -38.336
flat angles C4'-P-C4' energy: -41.744
flat angles P-C4'-P energy: -30.600
tors. eta vs tors. theta energy: -49.735
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: 3
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -600.181779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.640255 (E_RNA)
where:
Base-Base interactions energy: -413.564
where: short stacking energy: -173.896
Base-Backbone interact. energy: 2.627
local terms energy: -189.704165
where:
bonds (distance) C4'-P energy: -32.362
bonds (distance) P-C4' energy: -37.180
flat angles C4'-P-C4' energy: -41.012
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -53.371
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: 4
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -597.561790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.561790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.134283 (E_RNA)
where:
Base-Base interactions energy: -415.167
where: short stacking energy: -168.299
Base-Backbone interact. energy: -0.153
local terms energy: -182.814707
where:
bonds (distance) C4'-P energy: -35.849
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -45.663
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -51.054
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: 9, replica: 6
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -551.015691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.015691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.131202 (E_RNA)
where:
Base-Base interactions energy: -369.590
where: short stacking energy: -150.670
Base-Backbone interact. energy: -0.717
local terms energy: -185.823688
where:
bonds (distance) C4'-P energy: -34.893
bonds (distance) P-C4' energy: -43.465
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -26.414
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 5.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -540.010308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.010308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.798949 (E_RNA)
where:
Base-Base interactions energy: -370.306
where: short stacking energy: -148.311
Base-Backbone interact. energy: -0.319
local terms energy: -171.173217
where:
bonds (distance) C4'-P energy: -33.890
bonds (distance) P-C4' energy: -36.962
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -45.164
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: 1, replica: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -697.152554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.152554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.367545 (E_RNA)
where:
Base-Base interactions energy: -484.366
where: short stacking energy: -199.920
Base-Backbone interact. energy: -0.719
local terms energy: -212.282526
where:
bonds (distance) C4'-P energy: -40.977
bonds (distance) P-C4' energy: -38.495
flat angles C4'-P-C4' energy: -42.489
flat angles P-C4'-P energy: -30.860
tors. eta vs tors. theta energy: -59.461
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: 2, replica: 9
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -693.111697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.111697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.635654 (E_RNA)
where:
Base-Base interactions energy: -479.584
where: short stacking energy: -194.035
Base-Backbone interact. energy: -0.613
local terms energy: -213.438463
where:
bonds (distance) C4'-P energy: -37.569
bonds (distance) P-C4' energy: -37.262
flat angles C4'-P-C4' energy: -44.345
flat angles P-C4'-P energy: -34.868
tors. eta vs tors. theta energy: -59.395
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -685.235196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.235196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.650333 (E_RNA)
where:
Base-Base interactions energy: -475.063
where: short stacking energy: -190.674
Base-Backbone interact. energy: -0.035
local terms energy: -210.552678
where:
bonds (distance) C4'-P energy: -38.262
bonds (distance) P-C4' energy: -37.026
flat angles C4'-P-C4' energy: -45.411
flat angles P-C4'-P energy: -31.042
tors. eta vs tors. theta energy: -58.811
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: 4, replica: 8
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -654.841533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.841533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.036063 (E_RNA)
where:
Base-Base interactions energy: -449.132
where: short stacking energy: -183.560
Base-Backbone interact. energy: -0.255
local terms energy: -205.649218
where:
bonds (distance) C4'-P energy: -39.231
bonds (distance) P-C4' energy: -37.289
flat angles C4'-P-C4' energy: -45.672
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -56.667
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -655.233944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.233944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.698286 (E_RNA)
where:
Base-Base interactions energy: -456.303
where: short stacking energy: -180.477
Base-Backbone interact. energy: -0.126
local terms energy: -199.269424
where:
bonds (distance) C4'-P energy: -38.496
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -46.866
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -59.930
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -603.308625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.308625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.429419 (E_RNA)
where:
Base-Base interactions energy: -430.281
where: short stacking energy: -171.834
Base-Backbone interact. energy: -0.251
local terms energy: -172.897453
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -36.140
flat angles C4'-P-C4' energy: -39.641
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -45.953
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: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -629.561165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.561165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.359734 (E_RNA)
where:
Base-Base interactions energy: -429.709
where: short stacking energy: -172.227
Base-Backbone interact. energy: -0.902
local terms energy: -199.748150
where:
bonds (distance) C4'-P energy: -40.582
bonds (distance) P-C4' energy: -36.807
flat angles C4'-P-C4' energy: -48.944
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -50.372
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: 8, replica: 6
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -569.504484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.106456 (E_RNA)
where:
Base-Base interactions energy: -390.821
where: short stacking energy: -161.886
Base-Backbone interact. energy: 0.904
local terms energy: -181.189557
where:
bonds (distance) C4'-P energy: -37.429
bonds (distance) P-C4' energy: -37.423
flat angles C4'-P-C4' energy: -36.339
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -589.928715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.928715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.799983 (E_RNA)
where:
Base-Base interactions energy: -424.326
where: short stacking energy: -164.987
Base-Backbone interact. energy: -1.336
local terms energy: -165.137767
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -34.077
flat angles C4'-P-C4' energy: -37.279
flat angles P-C4'-P energy: -23.058
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -551.656153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.656153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.223311 (E_RNA)
where:
Base-Base interactions energy: -398.914
where: short stacking energy: -167.614
Base-Backbone interact. energy: 2.099
local terms energy: -156.407999
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -51.529
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -700.621155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.191885 (E_RNA)
where:
Base-Base interactions energy: -480.996
where: short stacking energy: -199.715
Base-Backbone interact. energy: -1.643
local terms energy: -218.553057
where:
bonds (distance) C4'-P energy: -42.186
bonds (distance) P-C4' energy: -42.269
flat angles C4'-P-C4' energy: -39.296
flat angles P-C4'-P energy: -30.935
tors. eta vs tors. theta energy: -63.867
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: 2, replica: 9
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -684.320445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.320445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.780465 (E_RNA)
where:
Base-Base interactions energy: -482.462
where: short stacking energy: -196.141
Base-Backbone interact. energy: -0.754
local terms energy: -201.564464
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -38.746
flat angles C4'-P-C4' energy: -38.778
flat angles P-C4'-P energy: -33.406
tors. eta vs tors. theta energy: -59.079
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: 2
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -670.087277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.087277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.805746 (E_RNA)
where:
Base-Base interactions energy: -462.290
where: short stacking energy: -194.260
Base-Backbone interact. energy: -0.850
local terms energy: -207.665501
where:
bonds (distance) C4'-P energy: -33.640
bonds (distance) P-C4' energy: -35.740
flat angles C4'-P-C4' energy: -47.392
flat angles P-C4'-P energy: -27.845
tors. eta vs tors. theta energy: -63.049
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -663.476246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.476246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.193062 (E_RNA)
where:
Base-Base interactions energy: -449.088
where: short stacking energy: -184.783
Base-Backbone interact. energy: -1.416
local terms energy: -213.689144
where:
bonds (distance) C4'-P energy: -38.550
bonds (distance) P-C4' energy: -41.692
flat angles C4'-P-C4' energy: -40.097
flat angles P-C4'-P energy: -34.736
tors. eta vs tors. theta energy: -58.614
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -649.678946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.678946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.315263 (E_RNA)
where:
Base-Base interactions energy: -456.676
where: short stacking energy: -184.612
Base-Backbone interact. energy: -1.156
local terms energy: -192.483119
where:
bonds (distance) C4'-P energy: -33.283
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -40.227
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -57.645
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: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -622.294792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.294792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.483062 (E_RNA)
where:
Base-Base interactions energy: -443.107
where: short stacking energy: -178.106
Base-Backbone interact. energy: 0.535
local terms energy: -179.911079
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -32.228
flat angles C4'-P-C4' energy: -40.564
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -52.405
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: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -590.962379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.772444 (E_RNA)
where:
Base-Base interactions energy: -403.419
where: short stacking energy: -155.636
Base-Backbone interact. energy: -0.366
local terms energy: -187.987765
where:
bonds (distance) C4'-P energy: -37.956
bonds (distance) P-C4' energy: -37.980
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -48.984
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: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -600.579353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.579353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.826929 (E_RNA)
where:
Base-Base interactions energy: -430.954
where: short stacking energy: -172.516
Base-Backbone interact. energy: -1.081
local terms energy: -169.791712
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -51.386
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: 9, replica: 10
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -566.577312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.577312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.075136 (E_RNA)
where:
Base-Base interactions energy: -409.906
where: short stacking energy: -164.936
Base-Backbone interact. energy: -0.931
local terms energy: -156.237926
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -34.388
flat angles C4'-P-C4' energy: -37.973
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -34.747
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: 4
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -570.036586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.036586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.871772 (E_RNA)
where:
Base-Base interactions energy: -417.569
where: short stacking energy: -169.890
Base-Backbone interact. energy: 2.390
local terms energy: -155.692331
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -32.441
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -46.234
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -695.110309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.110309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.854562 (E_RNA)
where:
Base-Base interactions energy: -478.132
where: short stacking energy: -188.169
Base-Backbone interact. energy: -0.751
local terms energy: -216.971804
where:
bonds (distance) C4'-P energy: -41.915
bonds (distance) P-C4' energy: -42.269
flat angles C4'-P-C4' energy: -45.102
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -60.960
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: 2, replica: 2
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -689.659751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.659751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.124289 (E_RNA)
where:
Base-Base interactions energy: -480.988
where: short stacking energy: -198.440
Base-Backbone interact. energy: -0.183
local terms energy: -208.953217
where:
bonds (distance) C4'-P energy: -39.368
bonds (distance) P-C4' energy: -34.677
flat angles C4'-P-C4' energy: -46.728
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -61.969
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -681.889187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.889187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.263182 (E_RNA)
where:
Base-Base interactions energy: -477.582
where: short stacking energy: -194.971
Base-Backbone interact. energy: -0.784
local terms energy: -203.897040
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -39.382
flat angles C4'-P-C4' energy: -45.869
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -59.668
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: 5
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -659.452673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.452673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.965143 (E_RNA)
where:
Base-Base interactions energy: -456.290
where: short stacking energy: -183.553
Base-Backbone interact. energy: -0.685
local terms energy: -202.989864
where:
bonds (distance) C4'-P energy: -40.129
bonds (distance) P-C4' energy: -42.614
flat angles C4'-P-C4' energy: -45.105
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -52.197
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: 387
Temperature: 1.100000
Total energy: -648.250059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.066521 (E_RNA)
where:
Base-Base interactions energy: -451.966
where: short stacking energy: -189.294
Base-Backbone interact. energy: -0.038
local terms energy: -197.062588
where:
bonds (distance) C4'-P energy: -39.012
bonds (distance) P-C4' energy: -35.368
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -33.029
tors. eta vs tors. theta energy: -57.834
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -613.969527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.969527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.512639 (E_RNA)
where:
Base-Base interactions energy: -436.488
where: short stacking energy: -182.817
Base-Backbone interact. energy: -0.310
local terms energy: -177.714538
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -36.336
flat angles C4'-P-C4' energy: -40.477
flat angles P-C4'-P energy: -27.441
tors. eta vs tors. theta energy: -53.826
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: 7, replica: 3
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -623.530651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.530651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.832818 (E_RNA)
where:
Base-Base interactions energy: -439.009
where: short stacking energy: -178.362
Base-Backbone interact. energy: -0.273
local terms energy: -184.550726
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -36.455
flat angles C4'-P-C4' energy: -40.870
flat angles P-C4'-P energy: -30.291
tors. eta vs tors. theta energy: -50.569
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: 10
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -593.402005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.402005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.201445 (E_RNA)
where:
Base-Base interactions energy: -408.614
where: short stacking energy: -169.248
Base-Backbone interact. energy: 0.177
local terms energy: -185.764277
where:
bonds (distance) C4'-P energy: -36.171
bonds (distance) P-C4' energy: -38.272
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -28.196
tors. eta vs tors. theta energy: -51.033
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -576.822225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.822225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.460239 (E_RNA)
where:
Base-Base interactions energy: -403.495
where: short stacking energy: -155.037
Base-Backbone interact. energy: -1.163
local terms energy: -172.802673
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -30.623
tors. eta vs tors. theta energy: -49.250
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: 10, replica: 4
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -557.473034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.473034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.065931 (E_RNA)
where:
Base-Base interactions energy: -403.099
where: short stacking energy: -155.765
Base-Backbone interact. energy: 0.202
local terms energy: -155.169437
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -23.012
flat angles C4'-P-C4' energy: -37.014
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -47.619
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: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -697.851275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.714400 (E_RNA)
where:
Base-Base interactions energy: -488.142
where: short stacking energy: -191.749
Base-Backbone interact. energy: -0.342
local terms energy: -210.229891
where:
bonds (distance) C4'-P energy: -36.557
bonds (distance) P-C4' energy: -38.588
flat angles C4'-P-C4' energy: -48.311
flat angles P-C4'-P energy: -29.504
tors. eta vs tors. theta energy: -57.270
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: 2, replica: 2
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -703.348770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.668328 (E_RNA)
where:
Base-Base interactions energy: -485.720
where: short stacking energy: -208.185
Base-Backbone interact. energy: -0.832
local terms energy: -217.115990
where:
bonds (distance) C4'-P energy: -38.149
bonds (distance) P-C4' energy: -41.236
flat angles C4'-P-C4' energy: -41.579
flat angles P-C4'-P energy: -33.633
tors. eta vs tors. theta energy: -62.518
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: 3, replica: 5
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -676.462529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.462529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.707243 (E_RNA)
where:
Base-Base interactions energy: -469.507
where: short stacking energy: -197.755
Base-Backbone interact. energy: -0.420
local terms energy: -206.779980
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -34.911
flat angles C4'-P-C4' energy: -46.902
flat angles P-C4'-P energy: -31.692
tors. eta vs tors. theta energy: -59.894
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: 9
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -655.731140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.731140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.974047 (E_RNA)
where:
Base-Base interactions energy: -450.077
where: short stacking energy: -173.686
Base-Backbone interact. energy: -1.047
local terms energy: -204.849714
where:
bonds (distance) C4'-P energy: -38.727
bonds (distance) P-C4' energy: -42.409
flat angles C4'-P-C4' energy: -47.193
flat angles P-C4'-P energy: -27.774
tors. eta vs tors. theta energy: -48.747
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: 5, replica: 8
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -652.690665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.690665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.084831 (E_RNA)
where:
Base-Base interactions energy: -450.891
where: short stacking energy: -172.388
Base-Backbone interact. energy: -0.718
local terms energy: -201.476314
where:
bonds (distance) C4'-P energy: -37.758
bonds (distance) P-C4' energy: -38.890
flat angles C4'-P-C4' energy: -43.539
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -53.983
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: 6, replica: 6
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -625.755655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.671296 (E_RNA)
where:
Base-Base interactions energy: -429.468
where: short stacking energy: -180.936
Base-Backbone interact. energy: -0.070
local terms energy: -197.133328
where:
bonds (distance) C4'-P energy: -39.246
bonds (distance) P-C4' energy: -39.979
flat angles C4'-P-C4' energy: -38.082
flat angles P-C4'-P energy: -26.063
tors. eta vs tors. theta energy: -53.764
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -618.154745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.154745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.799578 (E_RNA)
where:
Base-Base interactions energy: -422.418
where: short stacking energy: -169.461
Base-Backbone interact. energy: -0.014
local terms energy: -196.367051
where:
bonds (distance) C4'-P energy: -45.332
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -44.866
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -48.402
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: 3
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -581.746366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.746366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.214096 (E_RNA)
where:
Base-Base interactions energy: -409.098
where: short stacking energy: -173.014
Base-Backbone interact. energy: 3.065
local terms energy: -177.181167
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -38.124
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -28.670
tors. eta vs tors. theta energy: -47.498
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: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -601.747186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.747186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.394758 (E_RNA)
where:
Base-Base interactions energy: -413.407
where: short stacking energy: -167.094
Base-Backbone interact. energy: 0.081
local terms energy: -189.068459
where:
bonds (distance) C4'-P energy: -34.275
bonds (distance) P-C4' energy: -37.133
flat angles C4'-P-C4' energy: -40.580
flat angles P-C4'-P energy: -27.131
tors. eta vs tors. theta energy: -49.950
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: 10, replica: 4
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -572.969919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.969919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.637785 (E_RNA)
where:
Base-Base interactions energy: -392.336
where: short stacking energy: -153.375
Base-Backbone interact. energy: -0.309
local terms energy: -180.993197
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -38.061
flat angles C4'-P-C4' energy: -40.212
flat angles P-C4'-P energy: -14.590
tors. eta vs tors. theta energy: -54.282
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -700.498627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.498627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.855021 (E_RNA)
where:
Base-Base interactions energy: -485.512
where: short stacking energy: -201.736
Base-Backbone interact. energy: -1.065
local terms energy: -214.277699
where:
bonds (distance) C4'-P energy: -35.536
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -45.498
flat angles P-C4'-P energy: -34.482
tors. eta vs tors. theta energy: -64.339
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -687.067482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.067482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.225716 (E_RNA)
where:
Base-Base interactions energy: -477.867
where: short stacking energy: -191.613
Base-Backbone interact. energy: -0.257
local terms energy: -209.101699
where:
bonds (distance) C4'-P energy: -35.447
bonds (distance) P-C4' energy: -40.990
flat angles C4'-P-C4' energy: -42.172
flat angles P-C4'-P energy: -29.520
tors. eta vs tors. theta energy: -60.973
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: 5
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -661.439042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.439042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.942744 (E_RNA)
where:
Base-Base interactions energy: -478.239
where: short stacking energy: -183.241
Base-Backbone interact. energy: -0.331
local terms energy: -183.372748
where:
bonds (distance) C4'-P energy: -33.600
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -34.039
tors. eta vs tors. theta energy: -50.654
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -653.964460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.388416 (E_RNA)
where:
Base-Base interactions energy: -453.087
where: short stacking energy: -185.339
Base-Backbone interact. energy: -0.179
local terms energy: -201.122433
where:
bonds (distance) C4'-P energy: -36.647
bonds (distance) P-C4' energy: -36.143
flat angles C4'-P-C4' energy: -43.953
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -60.330
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -670.186748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.604488 (E_RNA)
where:
Base-Base interactions energy: -465.064
where: short stacking energy: -188.238
Base-Backbone interact. energy: -0.498
local terms energy: -205.042053
where:
bonds (distance) C4'-P energy: -37.729
bonds (distance) P-C4' energy: -37.485
flat angles C4'-P-C4' energy: -38.518
flat angles P-C4'-P energy: -31.019
tors. eta vs tors. theta energy: -60.290
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: 10
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -633.822430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.822430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.357489 (E_RNA)
where:
Base-Base interactions energy: -450.350
where: short stacking energy: -175.518
Base-Backbone interact. energy: 0.332
local terms energy: -184.339581
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -40.956
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -59.796
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: 6
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -616.411158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.411158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.943572 (E_RNA)
where:
Base-Base interactions energy: -423.380
where: short stacking energy: -177.171
Base-Backbone interact. energy: -0.144
local terms energy: -194.419806
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -38.878
flat angles C4'-P-C4' energy: -43.077
flat angles P-C4'-P energy: -32.599
tors. eta vs tors. theta energy: -52.231
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: 8, replica: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -582.036102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.036102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.578692 (E_RNA)
where:
Base-Base interactions energy: -403.535
where: short stacking energy: -162.457
Base-Backbone interact. energy: -1.616
local terms energy: -178.427396
where:
bonds (distance) C4'-P energy: -36.945
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -38.633
flat angles P-C4'-P energy: -29.952
tors. eta vs tors. theta energy: -45.763
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: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -616.789008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.789008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.345360 (E_RNA)
where:
Base-Base interactions energy: -424.108
where: short stacking energy: -160.305
Base-Backbone interact. energy: 1.488
local terms energy: -194.725366
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -43.943
flat angles P-C4'-P energy: -28.778
tors. eta vs tors. theta energy: -59.517
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -565.374966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.374966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.114816 (E_RNA)
where:
Base-Base interactions energy: -399.074
where: short stacking energy: -161.225
Base-Backbone interact. energy: -0.266
local terms energy: -166.774978
where:
bonds (distance) C4'-P energy: -33.062
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -38.524
flat angles P-C4'-P energy: -16.494
tors. eta vs tors. theta energy: -51.754
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -703.606857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.606857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.982802 (E_RNA)
where:
Base-Base interactions energy: -489.233
where: short stacking energy: -200.454
Base-Backbone interact. energy: -0.847
local terms energy: -213.903273
where:
bonds (distance) C4'-P energy: -42.730
bonds (distance) P-C4' energy: -39.776
flat angles C4'-P-C4' energy: -39.874
flat angles P-C4'-P energy: -32.659
tors. eta vs tors. theta energy: -58.864
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -680.067358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.067358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.273914 (E_RNA)
where:
Base-Base interactions energy: -463.496
where: short stacking energy: -179.506
Base-Backbone interact. energy: -1.165
local terms energy: -215.612681
where:
bonds (distance) C4'-P energy: -43.064
bonds (distance) P-C4' energy: -40.975
flat angles C4'-P-C4' energy: -44.116
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -61.728
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -674.449406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.449406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.884257 (E_RNA)
where:
Base-Base interactions energy: -470.689
where: short stacking energy: -198.342
Base-Backbone interact. energy: -0.651
local terms energy: -203.544843
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -39.491
flat angles C4'-P-C4' energy: -44.221
flat angles P-C4'-P energy: -30.556
tors. eta vs tors. theta energy: -62.219
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -650.792710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.339441 (E_RNA)
where:
Base-Base interactions energy: -443.859
where: short stacking energy: -184.816
Base-Backbone interact. energy: -0.742
local terms energy: -207.738529
where:
bonds (distance) C4'-P energy: -41.346
bonds (distance) P-C4' energy: -39.545
flat angles C4'-P-C4' energy: -43.904
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -56.071
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -645.353580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.353580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.861504 (E_RNA)
where:
Base-Base interactions energy: -445.866
where: short stacking energy: -193.294
Base-Backbone interact. energy: -0.149
local terms energy: -199.846272
where:
bonds (distance) C4'-P energy: -38.559
bonds (distance) P-C4' energy: -35.147
flat angles C4'-P-C4' energy: -41.800
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -58.689
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: 10
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -634.332857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.418638 (E_RNA)
where:
Base-Base interactions energy: -452.984
where: short stacking energy: -192.276
Base-Backbone interact. energy: -0.863
local terms energy: -180.571312
where:
bonds (distance) C4'-P energy: -35.346
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -37.190
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -57.595
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: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -598.642924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.642924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.280977 (E_RNA)
where:
Base-Base interactions energy: -430.743
where: short stacking energy: -173.937
Base-Backbone interact. energy: -0.256
local terms energy: -168.282152
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -39.014
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -617.834913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.834913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.258690 (E_RNA)
where:
Base-Base interactions energy: -436.455
where: short stacking energy: -178.709
Base-Backbone interact. energy: 7.393
local terms energy: -189.197349
where:
bonds (distance) C4'-P energy: -34.523
bonds (distance) P-C4' energy: -33.450
flat angles C4'-P-C4' energy: -35.030
flat angles P-C4'-P energy: -30.993
tors. eta vs tors. theta energy: -55.201
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: 9, replica: 3
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -587.783444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.783444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.037173 (E_RNA)
where:
Base-Base interactions energy: -414.076
where: short stacking energy: -163.295
Base-Backbone interact. energy: 0.878
local terms energy: -175.839773
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -34.710
flat angles C4'-P-C4' energy: -40.425
flat angles P-C4'-P energy: -26.605
tors. eta vs tors. theta energy: -47.408
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: 10, replica: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -548.823897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.823897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.564529 (E_RNA)
where:
Base-Base interactions energy: -380.526
where: short stacking energy: -154.333
Base-Backbone interact. energy: 7.334
local terms energy: -176.372261
where:
bonds (distance) C4'-P energy: -35.652
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -36.031
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -46.560
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: 1, replica: 2
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -700.607962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.095406 (E_RNA)
where:
Base-Base interactions energy: -486.121
where: short stacking energy: -194.529
Base-Backbone interact. energy: -2.232
local terms energy: -212.742217
where:
bonds (distance) C4'-P energy: -41.290
bonds (distance) P-C4' energy: -41.792
flat angles C4'-P-C4' energy: -42.356
flat angles P-C4'-P energy: -31.613
tors. eta vs tors. theta energy: -55.692
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -693.124347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.124347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.109580 (E_RNA)
where:
Base-Base interactions energy: -472.166
where: short stacking energy: -195.699
Base-Backbone interact. energy: -0.728
local terms energy: -221.215595
where:
bonds (distance) C4'-P energy: -45.261
bonds (distance) P-C4' energy: -39.631
flat angles C4'-P-C4' energy: -45.386
flat angles P-C4'-P energy: -30.061
tors. eta vs tors. theta energy: -60.877
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -671.908643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.908643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.121938 (E_RNA)
where:
Base-Base interactions energy: -463.729
where: short stacking energy: -198.397
Base-Backbone interact. energy: -0.493
local terms energy: -207.900463
where:
bonds (distance) C4'-P energy: -34.329
bonds (distance) P-C4' energy: -36.536
flat angles C4'-P-C4' energy: -49.571
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -62.953
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -659.959825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.742840 (E_RNA)
where:
Base-Base interactions energy: -455.374
where: short stacking energy: -195.436
Base-Backbone interact. energy: 1.206
local terms energy: -206.574754
where:
bonds (distance) C4'-P energy: -41.963
bonds (distance) P-C4' energy: -41.842
flat angles C4'-P-C4' energy: -44.193
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -54.677
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -631.192511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.192511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.696213 (E_RNA)
where:
Base-Base interactions energy: -446.664
where: short stacking energy: -193.342
Base-Backbone interact. energy: -0.901
local terms energy: -184.131306
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -40.021
flat angles C4'-P-C4' energy: -37.392
flat angles P-C4'-P energy: -29.824
tors. eta vs tors. theta energy: -55.026
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: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -606.901441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.901441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.271494 (E_RNA)
where:
Base-Base interactions energy: -413.545
where: short stacking energy: -170.209
Base-Backbone interact. energy: -0.347
local terms energy: -193.379513
where:
bonds (distance) C4'-P energy: -34.829
bonds (distance) P-C4' energy: -39.769
flat angles C4'-P-C4' energy: -37.650
flat angles P-C4'-P energy: -30.319
tors. eta vs tors. theta energy: -50.812
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: 10
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -630.088623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.088623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.592410 (E_RNA)
where:
Base-Base interactions energy: -428.666
where: short stacking energy: -182.294
Base-Backbone interact. energy: -0.391
local terms energy: -201.535338
where:
bonds (distance) C4'-P energy: -39.993
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -41.645
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -57.101
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: 3
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -625.138145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.856696 (E_RNA)
where:
Base-Base interactions energy: -434.606
where: short stacking energy: -173.354
Base-Backbone interact. energy: -0.677
local terms energy: -190.573929
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -41.862
flat angles C4'-P-C4' energy: -38.038
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -53.436
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: 1
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -593.390768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.390768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.095992 (E_RNA)
where:
Base-Base interactions energy: -417.087
where: short stacking energy: -173.192
Base-Backbone interact. energy: -0.076
local terms energy: -176.932686
where:
bonds (distance) C4'-P energy: -40.810
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -51.115
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: 10, replica: 4
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -570.920819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.920819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.735514 (E_RNA)
where:
Base-Base interactions energy: -407.219
where: short stacking energy: -166.598
Base-Backbone interact. energy: -0.034
local terms energy: -165.482359
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -709.653780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.653780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.979260 (E_RNA)
where:
Base-Base interactions energy: -483.772
where: short stacking energy: -188.553
Base-Backbone interact. energy: -0.851
local terms energy: -225.356695
where:
bonds (distance) C4'-P energy: -41.896
bonds (distance) P-C4' energy: -41.042
flat angles C4'-P-C4' energy: -45.225
flat angles P-C4'-P energy: -33.518
tors. eta vs tors. theta energy: -63.677
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: 2
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -695.945490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.945490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.143140 (E_RNA)
where:
Base-Base interactions energy: -479.267
where: short stacking energy: -187.637
Base-Backbone interact. energy: -0.836
local terms energy: -216.039927
where:
bonds (distance) C4'-P energy: -45.695
bonds (distance) P-C4' energy: -40.087
flat angles C4'-P-C4' energy: -43.252
flat angles P-C4'-P energy: -30.624
tors. eta vs tors. theta energy: -56.382
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -674.052109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.052109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.358110 (E_RNA)
where:
Base-Base interactions energy: -478.342
where: short stacking energy: -200.946
Base-Backbone interact. energy: -0.279
local terms energy: -195.736150
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -35.632
flat angles C4'-P-C4' energy: -46.186
flat angles P-C4'-P energy: -27.648
tors. eta vs tors. theta energy: -56.620
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: 9
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -670.552574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.054210 (E_RNA)
where:
Base-Base interactions energy: -466.283
where: short stacking energy: -188.757
Base-Backbone interact. energy: -0.126
local terms energy: -204.645206
where:
bonds (distance) C4'-P energy: -42.422
bonds (distance) P-C4' energy: -32.757
flat angles C4'-P-C4' energy: -47.212
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -58.532
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -645.197196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.197196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.566048 (E_RNA)
where:
Base-Base interactions energy: -438.769
where: short stacking energy: -177.209
Base-Backbone interact. energy: -1.480
local terms energy: -206.317146
where:
bonds (distance) C4'-P energy: -36.428
bonds (distance) P-C4' energy: -40.983
flat angles C4'-P-C4' energy: -46.376
flat angles P-C4'-P energy: -27.200
tors. eta vs tors. theta energy: -55.331
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -603.844069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.844069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.035787 (E_RNA)
where:
Base-Base interactions energy: -422.222
where: short stacking energy: -175.069
Base-Backbone interact. energy: -1.203
local terms energy: -181.610261
where:
bonds (distance) C4'-P energy: -35.300
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -41.056
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -48.589
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: 7, replica: 10
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -609.027516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.027516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.483959 (E_RNA)
where:
Base-Base interactions energy: -429.081
where: short stacking energy: -170.920
Base-Backbone interact. energy: 0.547
local terms energy: -180.950038
where:
bonds (distance) C4'-P energy: -31.191
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -36.143
flat angles P-C4'-P energy: -27.103
tors. eta vs tors. theta energy: -54.864
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: 3
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -590.528964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.528964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.178893 (E_RNA)
where:
Base-Base interactions energy: -403.485
where: short stacking energy: -170.377
Base-Backbone interact. energy: -0.530
local terms energy: -187.163982
where:
bonds (distance) C4'-P energy: -35.145
bonds (distance) P-C4' energy: -41.114
flat angles C4'-P-C4' energy: -37.966
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -582.224259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.655227 (E_RNA)
where:
Base-Base interactions energy: -419.076
where: short stacking energy: -170.612
Base-Backbone interact. energy: -0.511
local terms energy: -163.067618
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -34.363
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -50.134
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: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -561.074297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.969383 (E_RNA)
where:
Base-Base interactions energy: -398.566
where: short stacking energy: -156.383
Base-Backbone interact. energy: -1.522
local terms energy: -162.881914
where:
bonds (distance) C4'-P energy: -33.057
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -39.017
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -693.770238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.214838 (E_RNA)
where:
Base-Base interactions energy: -482.976
where: short stacking energy: -199.700
Base-Backbone interact. energy: -0.399
local terms energy: -210.840123
where:
bonds (distance) C4'-P energy: -39.711
bonds (distance) P-C4' energy: -41.960
flat angles C4'-P-C4' energy: -43.476
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -62.398
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: 2
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -703.730421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.730421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.120571 (E_RNA)
where:
Base-Base interactions energy: -490.338
where: short stacking energy: -193.069
Base-Backbone interact. energy: 0.252
local terms energy: -214.034208
where:
bonds (distance) C4'-P energy: -39.405
bonds (distance) P-C4' energy: -40.049
flat angles C4'-P-C4' energy: -47.511
flat angles P-C4'-P energy: -31.339
tors. eta vs tors. theta energy: -55.730
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -666.522811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.522811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.848378 (E_RNA)
where:
Base-Base interactions energy: -471.842
where: short stacking energy: -191.341
Base-Backbone interact. energy: -0.400
local terms energy: -194.605935
where:
bonds (distance) C4'-P energy: -36.419
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -40.064
flat angles P-C4'-P energy: -29.832
tors. eta vs tors. theta energy: -60.415
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: 4, replica: 5
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -664.402360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.402360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.533489 (E_RNA)
where:
Base-Base interactions energy: -455.851
where: short stacking energy: -185.960
Base-Backbone interact. energy: 2.742
local terms energy: -212.424513
where:
bonds (distance) C4'-P energy: -37.559
bonds (distance) P-C4' energy: -33.637
flat angles C4'-P-C4' energy: -49.385
flat angles P-C4'-P energy: -32.967
tors. eta vs tors. theta energy: -58.877
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -672.984166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.984166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.314794 (E_RNA)
where:
Base-Base interactions energy: -464.156
where: short stacking energy: -184.321
Base-Backbone interact. energy: -0.943
local terms energy: -208.215928
where:
bonds (distance) C4'-P energy: -36.059
bonds (distance) P-C4' energy: -39.899
flat angles C4'-P-C4' energy: -46.979
flat angles P-C4'-P energy: -27.780
tors. eta vs tors. theta energy: -57.499
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: 10
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -617.803485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.803485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.087207 (E_RNA)
where:
Base-Base interactions energy: -435.306
where: short stacking energy: -176.399
Base-Backbone interact. energy: -0.849
local terms energy: -182.932196
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -33.037
flat angles C4'-P-C4' energy: -45.784
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -56.869
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -602.765764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.368197 (E_RNA)
where:
Base-Base interactions energy: -413.349
where: short stacking energy: -159.324
Base-Backbone interact. energy: -1.617
local terms energy: -188.402244
where:
bonds (distance) C4'-P energy: -38.809
bonds (distance) P-C4' energy: -40.053
flat angles C4'-P-C4' energy: -35.789
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -49.566
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: 3
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -617.007626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.007626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.670707 (E_RNA)
where:
Base-Base interactions energy: -420.702
where: short stacking energy: -169.681
Base-Backbone interact. energy: -0.499
local terms energy: -196.469941
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -41.474
flat angles C4'-P-C4' energy: -45.303
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -51.159
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: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -580.537224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.537224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.449516 (E_RNA)
where:
Base-Base interactions energy: -414.006
where: short stacking energy: -176.859
Base-Backbone interact. energy: 0.042
local terms energy: -167.485505
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -33.058
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -48.749
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: 10, replica: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -588.261349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.261349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.630626 (E_RNA)
where:
Base-Base interactions energy: -401.341
where: short stacking energy: -169.216
Base-Backbone interact. energy: -0.272
local terms energy: -188.017823
where:
bonds (distance) C4'-P energy: -34.980
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -39.365
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -61.765
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -706.947520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.947520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.345882 (E_RNA)
where:
Base-Base interactions energy: -488.819
where: short stacking energy: -206.731
Base-Backbone interact. energy: -0.306
local terms energy: -218.220648
where:
bonds (distance) C4'-P energy: -40.582
bonds (distance) P-C4' energy: -41.528
flat angles C4'-P-C4' energy: -48.664
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -63.360
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -687.870666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.870666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.070133 (E_RNA)
where:
Base-Base interactions energy: -472.331
where: short stacking energy: -202.785
Base-Backbone interact. energy: -0.325
local terms energy: -215.413676
where:
bonds (distance) C4'-P energy: -37.952
bonds (distance) P-C4' energy: -43.452
flat angles C4'-P-C4' energy: -46.062
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -61.851
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: 3, replica: 7
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -668.342097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.342097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.549397 (E_RNA)
where:
Base-Base interactions energy: -463.961
where: short stacking energy: -186.422
Base-Backbone interact. energy: -0.710
local terms energy: -203.877612
where:
bonds (distance) C4'-P energy: -35.790
bonds (distance) P-C4' energy: -39.041
flat angles C4'-P-C4' energy: -47.489
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -59.626
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: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -662.358098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.358098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.880825 (E_RNA)
where:
Base-Base interactions energy: -455.545
where: short stacking energy: -191.857
Base-Backbone interact. energy: 0.625
local terms energy: -207.960765
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -42.796
flat angles C4'-P-C4' energy: -46.115
flat angles P-C4'-P energy: -32.818
tors. eta vs tors. theta energy: -56.826
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: 5, replica: 10
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -649.193772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.193772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.216280 (E_RNA)
where:
Base-Base interactions energy: -447.679
where: short stacking energy: -175.813
Base-Backbone interact. energy: -0.644
local terms energy: -201.893370
where:
bonds (distance) C4'-P energy: -37.808
bonds (distance) P-C4' energy: -43.211
flat angles C4'-P-C4' energy: -48.444
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -51.879
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: 6, replica: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -660.363264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.363264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.211699 (E_RNA)
where:
Base-Base interactions energy: -451.355
where: short stacking energy: -188.123
Base-Backbone interact. energy: -3.477
local terms energy: -206.379883
where:
bonds (distance) C4'-P energy: -41.958
bonds (distance) P-C4' energy: -37.322
flat angles C4'-P-C4' energy: -42.778
flat angles P-C4'-P energy: -26.797
tors. eta vs tors. theta energy: -57.525
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -616.781873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.781873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.381403 (E_RNA)
where:
Base-Base interactions energy: -434.201
where: short stacking energy: -172.423
Base-Backbone interact. energy: -1.067
local terms energy: -182.113168
where:
bonds (distance) C4'-P energy: -35.845
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -38.084
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -54.310
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: 8, replica: 6
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -574.157083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.157083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.457583 (E_RNA)
where:
Base-Base interactions energy: -401.442
where: short stacking energy: -153.553
Base-Backbone interact. energy: -0.629
local terms energy: -173.386053
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -38.660
flat angles C4'-P-C4' energy: -35.349
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -49.835
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -610.566367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.566367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.111146 (E_RNA)
where:
Base-Base interactions energy: -436.277
where: short stacking energy: -173.195
Base-Backbone interact. energy: 0.089
local terms energy: -174.922745
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -38.584
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -54.187
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -539.461849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.461849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.076594 (E_RNA)
where:
Base-Base interactions energy: -378.675
where: short stacking energy: -154.431
Base-Backbone interact. energy: 3.459
local terms energy: -165.860220
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -34.945
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -47.295
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: 2
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -696.925177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.634878 (E_RNA)
where:
Base-Base interactions energy: -481.665
where: short stacking energy: -192.287
Base-Backbone interact. energy: 0.091
local terms energy: -216.061269
where:
bonds (distance) C4'-P energy: -42.869
bonds (distance) P-C4' energy: -43.239
flat angles C4'-P-C4' energy: -45.479
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -56.668
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: 2, replica: 7
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -678.892928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.892928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.085443 (E_RNA)
where:
Base-Base interactions energy: -469.640
where: short stacking energy: -196.484
Base-Backbone interact. energy: -1.928
local terms energy: -207.517069
where:
bonds (distance) C4'-P energy: -35.408
bonds (distance) P-C4' energy: -33.952
flat angles C4'-P-C4' energy: -46.265
flat angles P-C4'-P energy: -35.147
tors. eta vs tors. theta energy: -56.746
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: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -667.946824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.946824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.443736 (E_RNA)
where:
Base-Base interactions energy: -456.356
where: short stacking energy: -187.373
Base-Backbone interact. energy: -0.318
local terms energy: -211.770484
where:
bonds (distance) C4'-P energy: -39.060
bonds (distance) P-C4' energy: -46.023
flat angles C4'-P-C4' energy: -40.573
flat angles P-C4'-P energy: -28.497
tors. eta vs tors. theta energy: -57.618
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: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -650.734132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.734132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.623177 (E_RNA)
where:
Base-Base interactions energy: -445.156
where: short stacking energy: -180.854
Base-Backbone interact. energy: 1.215
local terms energy: -207.682264
where:
bonds (distance) C4'-P energy: -41.370
bonds (distance) P-C4' energy: -41.675
flat angles C4'-P-C4' energy: -41.182
flat angles P-C4'-P energy: -28.405
tors. eta vs tors. theta energy: -55.052
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: 5, replica: 10
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -653.930072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.930072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.034116 (E_RNA)
where:
Base-Base interactions energy: -459.633
where: short stacking energy: -184.634
Base-Backbone interact. energy: -0.014
local terms energy: -194.387082
where:
bonds (distance) C4'-P energy: -37.838
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -39.515
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -57.639
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: 6, replica: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -641.525470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.525470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.242693 (E_RNA)
where:
Base-Base interactions energy: -447.890
where: short stacking energy: -189.105
Base-Backbone interact. energy: -0.603
local terms energy: -193.749905
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -41.230
flat angles C4'-P-C4' energy: -39.525
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -57.705
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -632.260956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.260956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.514624 (E_RNA)
where:
Base-Base interactions energy: -445.148
where: short stacking energy: -182.408
Base-Backbone interact. energy: -0.971
local terms energy: -187.395662
where:
bonds (distance) C4'-P energy: -36.167
bonds (distance) P-C4' energy: -37.140
flat angles C4'-P-C4' energy: -43.571
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -51.733
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -588.790631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.790631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.639254 (E_RNA)
where:
Base-Base interactions energy: -400.514
where: short stacking energy: -157.373
Base-Backbone interact. energy: -0.299
local terms energy: -188.825811
where:
bonds (distance) C4'-P energy: -32.969
bonds (distance) P-C4' energy: -42.964
flat angles C4'-P-C4' energy: -41.101
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -49.706
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -583.724608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.724608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.250716 (E_RNA)
where:
Base-Base interactions energy: -411.231
where: short stacking energy: -160.084
Base-Backbone interact. energy: 0.284
local terms energy: -173.304511
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -40.074
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -48.527
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: 1
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -555.212159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.212159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.049392 (E_RNA)
where:
Base-Base interactions energy: -405.914
where: short stacking energy: -162.816
Base-Backbone interact. energy: -0.860
local terms energy: -152.275371
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -9.837
tors. eta vs tors. theta energy: -49.936
Dist. restrs. and SS energy: 3.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -703.964172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.964172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.722315 (E_RNA)
where:
Base-Base interactions energy: -502.624
where: short stacking energy: -205.643
Base-Backbone interact. energy: -1.240
local terms energy: -200.858455
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -42.706
flat angles C4'-P-C4' energy: -44.405
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -59.397
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: 2
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -678.356437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.841230 (E_RNA)
where:
Base-Base interactions energy: -463.709
where: short stacking energy: -191.203
Base-Backbone interact. energy: -0.198
local terms energy: -214.934399
where:
bonds (distance) C4'-P energy: -42.860
bonds (distance) P-C4' energy: -44.584
flat angles C4'-P-C4' energy: -44.097
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -59.355
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: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -664.493213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.493213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.581708 (E_RNA)
where:
Base-Base interactions energy: -445.427
where: short stacking energy: -187.398
Base-Backbone interact. energy: -0.199
local terms energy: -219.955993
where:
bonds (distance) C4'-P energy: -44.414
bonds (distance) P-C4' energy: -41.011
flat angles C4'-P-C4' energy: -45.811
flat angles P-C4'-P energy: -32.567
tors. eta vs tors. theta energy: -56.152
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: 5
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -651.641019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.641019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.309021 (E_RNA)
where:
Base-Base interactions energy: -444.470
where: short stacking energy: -187.376
Base-Backbone interact. energy: -0.972
local terms energy: -206.866726
where:
bonds (distance) C4'-P energy: -37.540
bonds (distance) P-C4' energy: -36.114
flat angles C4'-P-C4' energy: -46.483
flat angles P-C4'-P energy: -28.878
tors. eta vs tors. theta energy: -57.852
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -643.662046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.662046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.081260 (E_RNA)
where:
Base-Base interactions energy: -442.107
where: short stacking energy: -179.385
Base-Backbone interact. energy: -0.164
local terms energy: -201.810716
where:
bonds (distance) C4'-P energy: -34.555
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -42.869
flat angles P-C4'-P energy: -34.884
tors. eta vs tors. theta energy: -60.586
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -635.410835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.410835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.738673 (E_RNA)
where:
Base-Base interactions energy: -448.537
where: short stacking energy: -173.836
Base-Backbone interact. energy: -1.045
local terms energy: -187.156861
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -34.687
flat angles C4'-P-C4' energy: -43.462
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -55.689
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -585.761545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.761545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.200212 (E_RNA)
where:
Base-Base interactions energy: -417.323
where: short stacking energy: -167.688
Base-Backbone interact. energy: 1.720
local terms energy: -170.597300
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -38.310
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -41.861
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: 3
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -601.186645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.186645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.200159 (E_RNA)
where:
Base-Base interactions energy: -411.808
where: short stacking energy: -167.890
Base-Backbone interact. energy: 0.634
local terms energy: -192.026121
where:
bonds (distance) C4'-P energy: -38.795
bonds (distance) P-C4' energy: -35.143
flat angles C4'-P-C4' energy: -39.880
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -50.818
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -581.430703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.430703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.776675 (E_RNA)
where:
Base-Base interactions energy: -407.881
where: short stacking energy: -170.260
Base-Backbone interact. energy: -0.673
local terms energy: -174.223119
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -36.138
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -57.215
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: 10, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -593.173812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.173812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.483089 (E_RNA)
where:
Base-Base interactions energy: -406.209
where: short stacking energy: -164.581
Base-Backbone interact. energy: -0.930
local terms energy: -188.343766
where:
bonds (distance) C4'-P energy: -32.086
bonds (distance) P-C4' energy: -41.588
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -58.237
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -693.926959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.184518 (E_RNA)
where:
Base-Base interactions energy: -484.314
where: short stacking energy: -198.753
Base-Backbone interact. energy: -0.305
local terms energy: -209.565656
where:
bonds (distance) C4'-P energy: -38.962
bonds (distance) P-C4' energy: -44.542
flat angles C4'-P-C4' energy: -47.355
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -56.724
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: 2
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -691.738003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.738003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.068632 (E_RNA)
where:
Base-Base interactions energy: -467.049
where: short stacking energy: -191.117
Base-Backbone interact. energy: -1.271
local terms energy: -224.747969
where:
bonds (distance) C4'-P energy: -41.993
bonds (distance) P-C4' energy: -41.006
flat angles C4'-P-C4' energy: -50.458
flat angles P-C4'-P energy: -31.557
tors. eta vs tors. theta energy: -59.735
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -660.363847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.363847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.863323 (E_RNA)
where:
Base-Base interactions energy: -456.358
where: short stacking energy: -202.622
Base-Backbone interact. energy: 1.376
local terms energy: -205.880953
where:
bonds (distance) C4'-P energy: -32.411
bonds (distance) P-C4' energy: -40.930
flat angles C4'-P-C4' energy: -48.139
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -57.978
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -667.548967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.548967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.933555 (E_RNA)
where:
Base-Base interactions energy: -451.423
where: short stacking energy: -170.098
Base-Backbone interact. energy: 0.811
local terms energy: -217.321854
where:
bonds (distance) C4'-P energy: -44.935
bonds (distance) P-C4' energy: -40.412
flat angles C4'-P-C4' energy: -43.634
flat angles P-C4'-P energy: -29.268
tors. eta vs tors. theta energy: -59.074
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -653.823325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.823325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.160787 (E_RNA)
where:
Base-Base interactions energy: -448.778
where: short stacking energy: -188.693
Base-Backbone interact. energy: -0.749
local terms energy: -204.634633
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -38.352
flat angles C4'-P-C4' energy: -45.094
flat angles P-C4'-P energy: -32.113
tors. eta vs tors. theta energy: -57.634
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: 6, replica: 10
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -662.576414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.576414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.056258 (E_RNA)
where:
Base-Base interactions energy: -457.275
where: short stacking energy: -187.580
Base-Backbone interact. energy: -0.548
local terms energy: -205.233368
where:
bonds (distance) C4'-P energy: -40.797
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -49.379
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -61.668
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: 6
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -603.781338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.781338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.544763 (E_RNA)
where:
Base-Base interactions energy: -417.922
where: short stacking energy: -165.170
Base-Backbone interact. energy: -2.712
local terms energy: -184.911280
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -36.974
flat angles C4'-P-C4' energy: -37.296
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -54.338
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: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -590.320065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.320065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.966129 (E_RNA)
where:
Base-Base interactions energy: -433.125
where: short stacking energy: -169.381
Base-Backbone interact. energy: -0.098
local terms energy: -157.742369
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -18.282
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -51.649
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: 9, replica: 3
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -583.212361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.212361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.829495 (E_RNA)
where:
Base-Base interactions energy: -415.005
where: short stacking energy: -161.240
Base-Backbone interact. energy: 1.711
local terms energy: -171.535914
where:
bonds (distance) C4'-P energy: -25.024
bonds (distance) P-C4' energy: -38.755
flat angles C4'-P-C4' energy: -36.118
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -50.001
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: 10, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -561.171742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.171742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.390168 (E_RNA)
where:
Base-Base interactions energy: -393.923
where: short stacking energy: -154.559
Base-Backbone interact. energy: 1.311
local terms energy: -169.778501
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -38.823
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -681.062618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.062618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.299897 (E_RNA)
where:
Base-Base interactions energy: -466.299
where: short stacking energy: -195.643
Base-Backbone interact. energy: -0.673
local terms energy: -214.327226
where:
bonds (distance) C4'-P energy: -39.293
bonds (distance) P-C4' energy: -43.577
flat angles C4'-P-C4' energy: -41.070
flat angles P-C4'-P energy: -29.290
tors. eta vs tors. theta energy: -61.097
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: 2
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -695.737594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.737594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.974359 (E_RNA)
where:
Base-Base interactions energy: -490.295
where: short stacking energy: -203.395
Base-Backbone interact. energy: -0.502
local terms energy: -205.176942
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -34.502
flat angles C4'-P-C4' energy: -47.717
flat angles P-C4'-P energy: -29.500
tors. eta vs tors. theta energy: -59.916
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -674.181595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.181595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.752938 (E_RNA)
where:
Base-Base interactions energy: -471.114
where: short stacking energy: -190.104
Base-Backbone interact. energy: 1.318
local terms energy: -205.957062
where:
bonds (distance) C4'-P energy: -35.726
bonds (distance) P-C4' energy: -42.722
flat angles C4'-P-C4' energy: -41.877
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -62.278
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -653.118226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.118226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.783716 (E_RNA)
where:
Base-Base interactions energy: -449.749
where: short stacking energy: -174.342
Base-Backbone interact. energy: -0.532
local terms energy: -203.502663
where:
bonds (distance) C4'-P energy: -35.818
bonds (distance) P-C4' energy: -43.515
flat angles C4'-P-C4' energy: -44.474
flat angles P-C4'-P energy: -29.154
tors. eta vs tors. theta energy: -50.541
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: 5, replica: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -644.902760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.895335 (E_RNA)
where:
Base-Base interactions energy: -475.320
where: short stacking energy: -185.440
Base-Backbone interact. energy: -1.680
local terms energy: -168.895086
where:
bonds (distance) C4'-P energy: -23.666
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -28.165
tors. eta vs tors. theta energy: -53.784
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -632.693942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.693942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.578441 (E_RNA)
where:
Base-Base interactions energy: -439.331
where: short stacking energy: -183.256
Base-Backbone interact. energy: -0.196
local terms energy: -194.051197
where:
bonds (distance) C4'-P energy: -40.063
bonds (distance) P-C4' energy: -40.421
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -29.330
tors. eta vs tors. theta energy: -53.283
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: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -607.789413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.789413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.502079 (E_RNA)
where:
Base-Base interactions energy: -423.828
where: short stacking energy: -172.281
Base-Backbone interact. energy: -0.039
local terms energy: -184.634872
where:
bonds (distance) C4'-P energy: -32.513
bonds (distance) P-C4' energy: -31.775
flat angles C4'-P-C4' energy: -44.816
flat angles P-C4'-P energy: -25.049
tors. eta vs tors. theta energy: -50.483
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -581.071512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.071512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.208521 (E_RNA)
where:
Base-Base interactions energy: -406.407
where: short stacking energy: -164.059
Base-Backbone interact. energy: -1.768
local terms energy: -174.033526
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -39.804
flat angles P-C4'-P energy: -28.756
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -570.319796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.319796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.230366 (E_RNA)
where:
Base-Base interactions energy: -412.037
where: short stacking energy: -164.380
Base-Backbone interact. energy: -1.309
local terms energy: -157.884379
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -46.154
flat angles P-C4'-P energy: -20.480
tors. eta vs tors. theta energy: -47.737
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: 10, replica: 3
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -565.926557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.926557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.528839 (E_RNA)
where:
Base-Base interactions energy: -411.965
where: short stacking energy: -162.833
Base-Backbone interact. energy: 0.444
local terms energy: -155.007727
where:
bonds (distance) C4'-P energy: -34.688
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -36.812
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -40.068
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -687.161838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.161838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.917610 (E_RNA)
where:
Base-Base interactions energy: -473.025
where: short stacking energy: -198.008
Base-Backbone interact. energy: -0.265
local terms energy: -214.627682
where:
bonds (distance) C4'-P energy: -35.584
bonds (distance) P-C4' energy: -43.674
flat angles C4'-P-C4' energy: -42.411
flat angles P-C4'-P energy: -33.708
tors. eta vs tors. theta energy: -59.251
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -697.234332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.234332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.535231 (E_RNA)
where:
Base-Base interactions energy: -488.281
where: short stacking energy: -200.613
Base-Backbone interact. energy: -0.110
local terms energy: -209.143665
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -41.316
flat angles C4'-P-C4' energy: -43.013
flat angles P-C4'-P energy: -28.586
tors. eta vs tors. theta energy: -58.763
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: 2
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -695.337330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.337330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.890148 (E_RNA)
where:
Base-Base interactions energy: -476.097
where: short stacking energy: -201.386
Base-Backbone interact. energy: -0.337
local terms energy: -219.456763
where:
bonds (distance) C4'-P energy: -34.366
bonds (distance) P-C4' energy: -38.355
flat angles C4'-P-C4' energy: -46.586
flat angles P-C4'-P energy: -38.373
tors. eta vs tors. theta energy: -61.777
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -644.453935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.453935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.104408 (E_RNA)
where:
Base-Base interactions energy: -452.295
where: short stacking energy: -194.388
Base-Backbone interact. energy: -0.711
local terms energy: -192.098637
where:
bonds (distance) C4'-P energy: -35.187
bonds (distance) P-C4' energy: -43.008
flat angles C4'-P-C4' energy: -41.721
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -52.491
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -651.382523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.382523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.021169 (E_RNA)
where:
Base-Base interactions energy: -461.823
where: short stacking energy: -184.285
Base-Backbone interact. energy: -0.964
local terms energy: -189.234159
where:
bonds (distance) C4'-P energy: -33.941
bonds (distance) P-C4' energy: -36.019
flat angles C4'-P-C4' energy: -40.702
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -55.552
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -644.415542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.415542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.589072 (E_RNA)
where:
Base-Base interactions energy: -467.232
where: short stacking energy: -186.477
Base-Backbone interact. energy: 0.784
local terms energy: -178.141079
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -38.916
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -55.336
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -613.738937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.323373 (E_RNA)
where:
Base-Base interactions energy: -434.506
where: short stacking energy: -177.800
Base-Backbone interact. energy: -1.147
local terms energy: -178.670705
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -47.904
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -50.595
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: 6
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -581.690999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.690999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.100554 (E_RNA)
where:
Base-Base interactions energy: -403.176
where: short stacking energy: -164.599
Base-Backbone interact. energy: -1.621
local terms energy: -177.303132
where:
bonds (distance) C4'-P energy: -37.556
bonds (distance) P-C4' energy: -39.158
flat angles C4'-P-C4' energy: -31.865
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -47.375
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: 1
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -591.628626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.628626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.579183 (E_RNA)
where:
Base-Base interactions energy: -410.978
where: short stacking energy: -158.860
Base-Backbone interact. energy: -0.705
local terms energy: -180.896785
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -44.225
flat angles P-C4'-P energy: -31.739
tors. eta vs tors. theta energy: -42.906
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -564.752173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.056820 (E_RNA)
where:
Base-Base interactions energy: -395.737
where: short stacking energy: -159.044
Base-Backbone interact. energy: -0.250
local terms energy: -170.069039
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -41.251
flat angles P-C4'-P energy: -28.819
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -685.538377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.538377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.039753 (E_RNA)
where:
Base-Base interactions energy: -460.007
where: short stacking energy: -193.541
Base-Backbone interact. energy: -0.652
local terms energy: -225.381127
where:
bonds (distance) C4'-P energy: -41.688
bonds (distance) P-C4' energy: -40.151
flat angles C4'-P-C4' energy: -45.200
flat angles P-C4'-P energy: -37.927
tors. eta vs tors. theta energy: -60.415
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -690.027878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.027878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.438171 (E_RNA)
where:
Base-Base interactions energy: -477.099
where: short stacking energy: -191.017
Base-Backbone interact. energy: -0.685
local terms energy: -212.653374
where:
bonds (distance) C4'-P energy: -41.107
bonds (distance) P-C4' energy: -38.149
flat angles C4'-P-C4' energy: -44.718
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -59.203
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: 2
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -676.492981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.492981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.182154 (E_RNA)
where:
Base-Base interactions energy: -482.641
where: short stacking energy: -196.143
Base-Backbone interact. energy: -1.683
local terms energy: -192.858308
where:
bonds (distance) C4'-P energy: -33.734
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -41.954
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -54.747
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -660.209940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.209940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.794111 (E_RNA)
where:
Base-Base interactions energy: -449.565
where: short stacking energy: -191.692
Base-Backbone interact. energy: -0.877
local terms energy: -210.352166
where:
bonds (distance) C4'-P energy: -39.385
bonds (distance) P-C4' energy: -35.130
flat angles C4'-P-C4' energy: -44.811
flat angles P-C4'-P energy: -32.925
tors. eta vs tors. theta energy: -58.102
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -646.461902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.461902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.875020 (E_RNA)
where:
Base-Base interactions energy: -458.827
where: short stacking energy: -184.397
Base-Backbone interact. energy: -0.731
local terms energy: -187.316714
where:
bonds (distance) C4'-P energy: -33.479
bonds (distance) P-C4' energy: -35.893
flat angles C4'-P-C4' energy: -35.858
flat angles P-C4'-P energy: -27.456
tors. eta vs tors. theta energy: -54.630
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: 5
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -621.783664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.783664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.823517 (E_RNA)
where:
Base-Base interactions energy: -421.633
where: short stacking energy: -163.091
Base-Backbone interact. energy: 0.423
local terms energy: -201.613331
where:
bonds (distance) C4'-P energy: -42.871
bonds (distance) P-C4' energy: -39.384
flat angles C4'-P-C4' energy: -44.288
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -48.891
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -624.264548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.264548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.938673 (E_RNA)
where:
Base-Base interactions energy: -451.983
where: short stacking energy: -187.273
Base-Backbone interact. energy: 0.056
local terms energy: -173.011272
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -39.343
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -55.458
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: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -589.049878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.049878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.858100 (E_RNA)
where:
Base-Base interactions energy: -431.576
where: short stacking energy: -178.991
Base-Backbone interact. energy: -2.054
local terms energy: -156.228077
where:
bonds (distance) C4'-P energy: -25.948
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -23.096
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -50.329
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: 3
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -576.201194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.201194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.954982 (E_RNA)
where:
Base-Base interactions energy: -414.613
where: short stacking energy: -166.978
Base-Backbone interact. energy: -0.085
local terms energy: -162.257548
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -25.225
flat angles C4'-P-C4' energy: -41.902
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -49.423
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: 1
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -576.596181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.800214 (E_RNA)
where:
Base-Base interactions energy: -385.446
where: short stacking energy: -166.215
Base-Backbone interact. energy: -0.483
local terms energy: -191.870576
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -38.291
flat angles C4'-P-C4' energy: -40.827
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -51.780
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: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -703.085966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.085966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.650510 (E_RNA)
where:
Base-Base interactions energy: -492.331
where: short stacking energy: -199.436
Base-Backbone interact. energy: -1.742
local terms energy: -209.578050
where:
bonds (distance) C4'-P energy: -35.677
bonds (distance) P-C4' energy: -41.539
flat angles C4'-P-C4' energy: -44.814
flat angles P-C4'-P energy: -30.881
tors. eta vs tors. theta energy: -56.666
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -697.327547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.327547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.698231 (E_RNA)
where:
Base-Base interactions energy: -480.915
where: short stacking energy: -196.721
Base-Backbone interact. energy: -0.241
local terms energy: -216.542470
where:
bonds (distance) C4'-P energy: -42.378
bonds (distance) P-C4' energy: -41.688
flat angles C4'-P-C4' energy: -46.571
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -61.306
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -681.415761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.415761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.826487 (E_RNA)
where:
Base-Base interactions energy: -465.703
where: short stacking energy: -199.123
Base-Backbone interact. energy: -0.560
local terms energy: -215.563863
where:
bonds (distance) C4'-P energy: -41.562
bonds (distance) P-C4' energy: -44.189
flat angles C4'-P-C4' energy: -40.445
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -61.906
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -652.627271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.627271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.960633 (E_RNA)
where:
Base-Base interactions energy: -457.713
where: short stacking energy: -186.839
Base-Backbone interact. energy: 1.714
local terms energy: -196.961486
where:
bonds (distance) C4'-P energy: -34.886
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -46.420
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -54.885
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: 10
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -638.480746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.480746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.244410 (E_RNA)
where:
Base-Base interactions energy: -436.751
where: short stacking energy: -182.019
Base-Backbone interact. energy: -1.593
local terms energy: -200.900567
where:
bonds (distance) C4'-P energy: -34.144
bonds (distance) P-C4' energy: -35.353
flat angles C4'-P-C4' energy: -38.924
flat angles P-C4'-P energy: -33.968
tors. eta vs tors. theta energy: -58.512
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: 5
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -647.239189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.000524 (E_RNA)
where:
Base-Base interactions energy: -456.385
where: short stacking energy: -184.040
Base-Backbone interact. energy: -0.361
local terms energy: -191.254857
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -36.660
flat angles C4'-P-C4' energy: -42.991
flat angles P-C4'-P energy: -30.691
tors. eta vs tors. theta energy: -50.621
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -620.696752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.696752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.077889 (E_RNA)
where:
Base-Base interactions energy: -439.567
where: short stacking energy: -175.466
Base-Backbone interact. energy: -0.348
local terms energy: -181.163123
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -43.256
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -53.524
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: 3
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -600.955981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.955981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.567970 (E_RNA)
where:
Base-Base interactions energy: -409.856
where: short stacking energy: -158.438
Base-Backbone interact. energy: -0.270
local terms energy: -191.442418
where:
bonds (distance) C4'-P energy: -39.479
bonds (distance) P-C4' energy: -38.467
flat angles C4'-P-C4' energy: -36.628
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -52.845
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: 9, replica: 6
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -569.038451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.038451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.659708 (E_RNA)
where:
Base-Base interactions energy: -400.078
where: short stacking energy: -160.490
Base-Backbone interact. energy: -0.731
local terms energy: -168.850108
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -39.734
flat angles C4'-P-C4' energy: -35.411
flat angles P-C4'-P energy: -14.101
tors. eta vs tors. theta energy: -47.758
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: 1
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -585.364466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.648123 (E_RNA)
where:
Base-Base interactions energy: -401.033
where: short stacking energy: -169.185
Base-Backbone interact. energy: -1.130
local terms energy: -187.485273
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -41.404
flat angles C4'-P-C4' energy: -43.562
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -51.627
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -703.920642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.920642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.445447 (E_RNA)
where:
Base-Base interactions energy: -486.098
where: short stacking energy: -181.953
Base-Backbone interact. energy: -1.251
local terms energy: -217.095982
where:
bonds (distance) C4'-P energy: -44.337
bonds (distance) P-C4' energy: -42.704
flat angles C4'-P-C4' energy: -42.912
flat angles P-C4'-P energy: -29.197
tors. eta vs tors. theta energy: -57.946
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -685.269546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.269546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.261744 (E_RNA)
where:
Base-Base interactions energy: -472.658
where: short stacking energy: -206.501
Base-Backbone interact. energy: -0.208
local terms energy: -213.395503
where:
bonds (distance) C4'-P energy: -44.624
bonds (distance) P-C4' energy: -36.589
flat angles C4'-P-C4' energy: -45.343
flat angles P-C4'-P energy: -30.451
tors. eta vs tors. theta energy: -56.388
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -664.578576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.578576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.891729 (E_RNA)
where:
Base-Base interactions energy: -461.064
where: short stacking energy: -181.858
Base-Backbone interact. energy: -0.262
local terms energy: -203.565934
where:
bonds (distance) C4'-P energy: -38.846
bonds (distance) P-C4' energy: -38.384
flat angles C4'-P-C4' energy: -41.990
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -58.457
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: 402
Temperature: 1.050000
Total energy: -653.947535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.279483 (E_RNA)
where:
Base-Base interactions energy: -456.867
where: short stacking energy: -180.929
Base-Backbone interact. energy: -1.135
local terms energy: -196.276914
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -45.706
flat angles P-C4'-P energy: -33.071
tors. eta vs tors. theta energy: -51.998
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: 10
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -654.419627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.419627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.950907 (E_RNA)
where:
Base-Base interactions energy: -467.160
where: short stacking energy: -203.396
Base-Backbone interact. energy: -0.778
local terms energy: -187.013024
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -31.163
flat angles C4'-P-C4' energy: -38.733
flat angles P-C4'-P energy: -33.853
tors. eta vs tors. theta energy: -58.880
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: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -638.646938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.646938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.240582 (E_RNA)
where:
Base-Base interactions energy: -449.667
where: short stacking energy: -188.193
Base-Backbone interact. energy: -0.384
local terms energy: -189.190515
where:
bonds (distance) C4'-P energy: -36.284
bonds (distance) P-C4' energy: -32.953
flat angles C4'-P-C4' energy: -42.594
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -55.188
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -629.211598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.211598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.877384 (E_RNA)
where:
Base-Base interactions energy: -447.412
where: short stacking energy: -183.278
Base-Backbone interact. energy: 0.576
local terms energy: -183.040855
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -62.037
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: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -612.220398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.220398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.765701 (E_RNA)
where:
Base-Base interactions energy: -432.722
where: short stacking energy: -174.754
Base-Backbone interact. energy: -0.138
local terms energy: -179.905478
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -38.650
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -57.167
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: 9, replica: 1
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -570.702704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.702704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.446875 (E_RNA)
where:
Base-Base interactions energy: -407.076
where: short stacking energy: -171.093
Base-Backbone interact. energy: 0.252
local terms energy: -164.623402
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -20.973
flat angles C4'-P-C4' energy: -43.026
flat angles P-C4'-P energy: -26.921
tors. eta vs tors. theta energy: -48.722
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: 10, replica: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -540.712773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.546437 (E_RNA)
where:
Base-Base interactions energy: -369.222
where: short stacking energy: -145.596
Base-Backbone interact. energy: -0.294
local terms energy: -172.030671
where:
bonds (distance) C4'-P energy: -34.443
bonds (distance) P-C4' energy: -36.964
flat angles C4'-P-C4' energy: -42.340
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -35.432
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: 2
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -707.109809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.700570 (E_RNA)
where:
Base-Base interactions energy: -486.748
where: short stacking energy: -202.145
Base-Backbone interact. energy: -0.713
local terms energy: -220.239407
where:
bonds (distance) C4'-P energy: -40.383
bonds (distance) P-C4' energy: -47.026
flat angles C4'-P-C4' energy: -46.815
flat angles P-C4'-P energy: -28.615
tors. eta vs tors. theta energy: -57.399
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -679.344406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.344406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.174825 (E_RNA)
where:
Base-Base interactions energy: -467.750
where: short stacking energy: -188.976
Base-Backbone interact. energy: 1.673
local terms energy: -214.097420
where:
bonds (distance) C4'-P energy: -34.364
bonds (distance) P-C4' energy: -39.908
flat angles C4'-P-C4' energy: -44.061
flat angles P-C4'-P energy: -35.790
tors. eta vs tors. theta energy: -59.974
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -677.939283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.939283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.264749 (E_RNA)
where:
Base-Base interactions energy: -466.101
where: short stacking energy: -198.285
Base-Backbone interact. energy: -0.690
local terms energy: -211.473752
where:
bonds (distance) C4'-P energy: -38.839
bonds (distance) P-C4' energy: -40.903
flat angles C4'-P-C4' energy: -41.738
flat angles P-C4'-P energy: -29.418
tors. eta vs tors. theta energy: -60.575
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: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -661.524551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.524551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.158308 (E_RNA)
where:
Base-Base interactions energy: -459.481
where: short stacking energy: -196.093
Base-Backbone interact. energy: -0.156
local terms energy: -202.521597
where:
bonds (distance) C4'-P energy: -39.718
bonds (distance) P-C4' energy: -34.779
flat angles C4'-P-C4' energy: -41.689
flat angles P-C4'-P energy: -26.677
tors. eta vs tors. theta energy: -59.658
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: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -647.918476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.833728 (E_RNA)
where:
Base-Base interactions energy: -441.899
where: short stacking energy: -180.413
Base-Backbone interact. energy: -1.435
local terms energy: -205.500074
where:
bonds (distance) C4'-P energy: -39.735
bonds (distance) P-C4' energy: -40.669
flat angles C4'-P-C4' energy: -44.439
flat angles P-C4'-P energy: -28.675
tors. eta vs tors. theta energy: -51.981
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -626.948189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.948189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.385896 (E_RNA)
where:
Base-Base interactions energy: -435.213
where: short stacking energy: -178.087
Base-Backbone interact. energy: 0.724
local terms energy: -192.897571
where:
bonds (distance) C4'-P energy: -35.570
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -44.318
flat angles P-C4'-P energy: -28.438
tors. eta vs tors. theta energy: -55.323
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: 7, replica: 4
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -619.087943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.087943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.505711 (E_RNA)
where:
Base-Base interactions energy: -429.630
where: short stacking energy: -173.092
Base-Backbone interact. energy: -0.252
local terms energy: -189.624115
where:
bonds (distance) C4'-P energy: -38.741
bonds (distance) P-C4' energy: -43.209
flat angles C4'-P-C4' energy: -41.461
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -49.530
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -603.258856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.258856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.771039 (E_RNA)
where:
Base-Base interactions energy: -415.637
where: short stacking energy: -166.278
Base-Backbone interact. energy: -1.875
local terms energy: -186.258577
where:
bonds (distance) C4'-P energy: -34.734
bonds (distance) P-C4' energy: -35.909
flat angles C4'-P-C4' energy: -38.694
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -51.223
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: 1
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -578.809515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.985622 (E_RNA)
where:
Base-Base interactions energy: -391.664
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.444
local terms energy: -187.877926
where:
bonds (distance) C4'-P energy: -38.265
bonds (distance) P-C4' energy: -39.984
flat angles C4'-P-C4' energy: -44.040
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -43.306
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: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -549.388475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.388475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.404161 (E_RNA)
where:
Base-Base interactions energy: -384.328
where: short stacking energy: -151.847
Base-Backbone interact. energy: -0.277
local terms energy: -167.798369
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -694.580224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.580224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.038725 (E_RNA)
where:
Base-Base interactions energy: -472.786
where: short stacking energy: -199.847
Base-Backbone interact. energy: -0.125
local terms energy: -222.127014
where:
bonds (distance) C4'-P energy: -41.470
bonds (distance) P-C4' energy: -45.133
flat angles C4'-P-C4' energy: -44.305
flat angles P-C4'-P energy: -29.645
tors. eta vs tors. theta energy: -61.574
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: 2
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -703.630002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.630002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.898850 (E_RNA)
where:
Base-Base interactions energy: -503.374
where: short stacking energy: -203.388
Base-Backbone interact. energy: -0.139
local terms energy: -200.386617
where:
bonds (distance) C4'-P energy: -40.639
bonds (distance) P-C4' energy: -32.899
flat angles C4'-P-C4' energy: -41.195
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -57.329
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: 7
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -670.568440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.568440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.662383 (E_RNA)
where:
Base-Base interactions energy: -465.249
where: short stacking energy: -191.584
Base-Backbone interact. energy: -0.069
local terms energy: -206.343960
where:
bonds (distance) C4'-P energy: -37.896
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -40.658
flat angles P-C4'-P energy: -33.998
tors. eta vs tors. theta energy: -59.550
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -660.450218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.450218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.148979 (E_RNA)
where:
Base-Base interactions energy: -453.908
where: short stacking energy: -187.078
Base-Backbone interact. energy: -1.067
local terms energy: -206.173705
where:
bonds (distance) C4'-P energy: -33.107
bonds (distance) P-C4' energy: -39.667
flat angles C4'-P-C4' energy: -45.211
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -63.846
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -652.313447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.313447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.559056 (E_RNA)
where:
Base-Base interactions energy: -464.789
where: short stacking energy: -189.950
Base-Backbone interact. energy: -1.084
local terms energy: -186.686157
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -39.361
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -59.207
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: 9
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -636.342960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.342960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.495553 (E_RNA)
where:
Base-Base interactions energy: -444.847
where: short stacking energy: -184.862
Base-Backbone interact. energy: -0.787
local terms energy: -191.860934
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -45.103
flat angles C4'-P-C4' energy: -39.746
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -53.055
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: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -615.466536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.466536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.966306 (E_RNA)
where:
Base-Base interactions energy: -432.920
where: short stacking energy: -184.939
Base-Backbone interact. energy: -0.450
local terms energy: -182.597273
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -37.516
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -58.781
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: 8, replica: 3
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -611.143460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.002615 (E_RNA)
where:
Base-Base interactions energy: -421.855
where: short stacking energy: -168.822
Base-Backbone interact. energy: 0.792
local terms energy: -190.939837
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -40.463
flat angles P-C4'-P energy: -30.170
tors. eta vs tors. theta energy: -57.874
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -572.618924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.618924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.669591 (E_RNA)
where:
Base-Base interactions energy: -399.052
where: short stacking energy: -161.744
Base-Backbone interact. energy: -0.331
local terms energy: -174.286591
where:
bonds (distance) C4'-P energy: -38.802
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -38.278
flat angles P-C4'-P energy: -26.439
tors. eta vs tors. theta energy: -45.405
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: 10, replica: 1
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -571.694517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.694517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.712471 (E_RNA)
where:
Base-Base interactions energy: -399.330
where: short stacking energy: -161.200
Base-Backbone interact. energy: -0.944
local terms energy: -173.438913
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -36.963
flat angles C4'-P-C4' energy: -35.516
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -52.140
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -722.613797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.613797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.909733 (E_RNA)
where:
Base-Base interactions energy: -497.371
where: short stacking energy: -205.117
Base-Backbone interact. energy: -1.571
local terms energy: -223.967508
where:
bonds (distance) C4'-P energy: -37.203
bonds (distance) P-C4' energy: -40.054
flat angles C4'-P-C4' energy: -46.987
flat angles P-C4'-P energy: -35.352
tors. eta vs tors. theta energy: -64.371
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: 7
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -683.245733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.620906 (E_RNA)
where:
Base-Base interactions energy: -471.334
where: short stacking energy: -178.226
Base-Backbone interact. energy: -1.565
local terms energy: -210.721209
where:
bonds (distance) C4'-P energy: -44.255
bonds (distance) P-C4' energy: -44.279
flat angles C4'-P-C4' energy: -39.928
flat angles P-C4'-P energy: -32.983
tors. eta vs tors. theta energy: -49.276
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: 2
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -692.185655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.698034 (E_RNA)
where:
Base-Base interactions energy: -481.346
where: short stacking energy: -193.859
Base-Backbone interact. energy: 0.046
local terms energy: -211.397806
where:
bonds (distance) C4'-P energy: -35.848
bonds (distance) P-C4' energy: -44.896
flat angles C4'-P-C4' energy: -42.408
flat angles P-C4'-P energy: -28.760
tors. eta vs tors. theta energy: -59.487
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -667.030726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.030726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.166944 (E_RNA)
where:
Base-Base interactions energy: -468.466
where: short stacking energy: -200.805
Base-Backbone interact. energy: 1.566
local terms energy: -200.266152
where:
bonds (distance) C4'-P energy: -36.709
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -43.052
flat angles P-C4'-P energy: -31.629
tors. eta vs tors. theta energy: -56.969
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: 10
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -644.882657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.882657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.524819 (E_RNA)
where:
Base-Base interactions energy: -435.839
where: short stacking energy: -175.325
Base-Backbone interact. energy: -1.420
local terms energy: -209.265536
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -43.687
flat angles C4'-P-C4' energy: -42.794
flat angles P-C4'-P energy: -26.597
tors. eta vs tors. theta energy: -62.078
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: 6, replica: 9
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -635.456585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.951227 (E_RNA)
where:
Base-Base interactions energy: -448.291
where: short stacking energy: -175.838
Base-Backbone interact. energy: 1.555
local terms energy: -189.215489
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -40.698
flat angles C4'-P-C4' energy: -41.616
flat angles P-C4'-P energy: -27.641
tors. eta vs tors. theta energy: -51.918
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: 7, replica: 4
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -617.402251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.402251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.250055 (E_RNA)
where:
Base-Base interactions energy: -434.914
where: short stacking energy: -172.635
Base-Backbone interact. energy: -1.115
local terms energy: -182.221465
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -40.090
flat angles C4'-P-C4' energy: -35.183
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -51.263
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: 3
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -634.028741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.028741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.536730 (E_RNA)
where:
Base-Base interactions energy: -458.879
where: short stacking energy: -174.953
Base-Backbone interact. energy: -0.346
local terms energy: -175.311861
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -38.078
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -48.903
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: 6
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -579.093892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.486976 (E_RNA)
where:
Base-Base interactions energy: -402.491
where: short stacking energy: -165.602
Base-Backbone interact. energy: -0.149
local terms energy: -177.846312
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -42.621
flat angles P-C4'-P energy: -32.035
tors. eta vs tors. theta energy: -46.706
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -531.289974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.289974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.057412 (E_RNA)
where:
Base-Base interactions energy: -379.439
where: short stacking energy: -154.514
Base-Backbone interact. energy: -0.673
local terms energy: -151.944934
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -698.615314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.615314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.421757 (E_RNA)
where:
Base-Base interactions energy: -499.357
where: short stacking energy: -190.575
Base-Backbone interact. energy: -0.517
local terms energy: -199.547906
where:
bonds (distance) C4'-P energy: -37.976
bonds (distance) P-C4' energy: -42.363
flat angles C4'-P-C4' energy: -36.461
flat angles P-C4'-P energy: -29.283
tors. eta vs tors. theta energy: -53.466
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -684.144520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.144520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.298585 (E_RNA)
where:
Base-Base interactions energy: -467.101
where: short stacking energy: -186.751
Base-Backbone interact. energy: -0.108
local terms energy: -217.089373
where:
bonds (distance) C4'-P energy: -35.376
bonds (distance) P-C4' energy: -41.488
flat angles C4'-P-C4' energy: -45.042
flat angles P-C4'-P energy: -34.299
tors. eta vs tors. theta energy: -60.885
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: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -687.826108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.826108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.477275 (E_RNA)
where:
Base-Base interactions energy: -482.604
where: short stacking energy: -206.836
Base-Backbone interact. energy: -0.800
local terms energy: -205.073852
where:
bonds (distance) C4'-P energy: -39.458
bonds (distance) P-C4' energy: -34.612
flat angles C4'-P-C4' energy: -45.375
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -60.373
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -653.604247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.447676 (E_RNA)
where:
Base-Base interactions energy: -465.766
where: short stacking energy: -190.542
Base-Backbone interact. energy: -0.697
local terms energy: -187.983971
where:
bonds (distance) C4'-P energy: -37.188
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -39.444
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -57.247
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: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -650.497117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.497117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.385466 (E_RNA)
where:
Base-Base interactions energy: -445.959
where: short stacking energy: -176.899
Base-Backbone interact. energy: -0.602
local terms energy: -204.824238
where:
bonds (distance) C4'-P energy: -41.059
bonds (distance) P-C4' energy: -43.749
flat angles C4'-P-C4' energy: -39.412
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -52.897
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -633.010187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.010187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.908992 (E_RNA)
where:
Base-Base interactions energy: -425.231
where: short stacking energy: -174.995
Base-Backbone interact. energy: 0.831
local terms energy: -209.508787
where:
bonds (distance) C4'-P energy: -33.881
bonds (distance) P-C4' energy: -41.944
flat angles C4'-P-C4' energy: -46.370
flat angles P-C4'-P energy: -30.718
tors. eta vs tors. theta energy: -56.597
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -614.446381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.446381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.348249 (E_RNA)
where:
Base-Base interactions energy: -445.404
where: short stacking energy: -185.474
Base-Backbone interact. energy: -1.131
local terms energy: -168.813503
where:
bonds (distance) C4'-P energy: -27.205
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -27.851
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -625.428041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.428041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.164636 (E_RNA)
where:
Base-Base interactions energy: -424.720
where: short stacking energy: -177.327
Base-Backbone interact. energy: -1.636
local terms energy: -199.808656
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -37.122
flat angles C4'-P-C4' energy: -46.793
flat angles P-C4'-P energy: -29.371
tors. eta vs tors. theta energy: -56.448
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: 9, replica: 1
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -577.355846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.355846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.752302 (E_RNA)
where:
Base-Base interactions energy: -402.556
where: short stacking energy: -159.302
Base-Backbone interact. energy: -0.411
local terms energy: -175.785347
where:
bonds (distance) C4'-P energy: -30.780
bonds (distance) P-C4' energy: -37.332
flat angles C4'-P-C4' energy: -37.868
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -47.408
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -570.058803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.058803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.452968 (E_RNA)
where:
Base-Base interactions energy: -398.223
where: short stacking energy: -156.088
Base-Backbone interact. energy: 0.341
local terms energy: -172.571111
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -39.743
flat angles C4'-P-C4' energy: -42.070
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -42.045
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -703.705021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.445598 (E_RNA)
where:
Base-Base interactions energy: -496.503
where: short stacking energy: -199.680
Base-Backbone interact. energy: -1.487
local terms energy: -206.455808
where:
bonds (distance) C4'-P energy: -37.319
bonds (distance) P-C4' energy: -36.370
flat angles C4'-P-C4' energy: -40.696
flat angles P-C4'-P energy: -27.507
tors. eta vs tors. theta energy: -64.564
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: 2, replica: 5
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -690.711984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.711984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.736559 (E_RNA)
where:
Base-Base interactions energy: -467.928
where: short stacking energy: -197.729
Base-Backbone interact. energy: -0.589
local terms energy: -223.219757
where:
bonds (distance) C4'-P energy: -42.596
bonds (distance) P-C4' energy: -42.742
flat angles C4'-P-C4' energy: -45.444
flat angles P-C4'-P energy: -30.119
tors. eta vs tors. theta energy: -62.318
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: 3, replica: 8
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -678.193485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.625965 (E_RNA)
where:
Base-Base interactions energy: -469.084
where: short stacking energy: -195.533
Base-Backbone interact. energy: -0.175
local terms energy: -209.366753
where:
bonds (distance) C4'-P energy: -37.421
bonds (distance) P-C4' energy: -44.347
flat angles C4'-P-C4' energy: -44.945
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -61.469
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -650.844245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.844245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.242022 (E_RNA)
where:
Base-Base interactions energy: -455.800
where: short stacking energy: -193.658
Base-Backbone interact. energy: -0.477
local terms energy: -194.965240
where:
bonds (distance) C4'-P energy: -31.802
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -45.433
flat angles P-C4'-P energy: -29.350
tors. eta vs tors. theta energy: -54.970
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -650.159509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.159509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.569985 (E_RNA)
where:
Base-Base interactions energy: -455.571
where: short stacking energy: -176.987
Base-Backbone interact. energy: -0.229
local terms energy: -194.769992
where:
bonds (distance) C4'-P energy: -39.328
bonds (distance) P-C4' energy: -30.610
flat angles C4'-P-C4' energy: -40.178
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -54.120
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: 10
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -647.290737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.290737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.573997 (E_RNA)
where:
Base-Base interactions energy: -458.731
where: short stacking energy: -179.822
Base-Backbone interact. energy: -1.247
local terms energy: -187.596376
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -36.729
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -27.598
tors. eta vs tors. theta energy: -58.186
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: 7, replica: 3
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -601.303054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.151149 (E_RNA)
where:
Base-Base interactions energy: -413.692
where: short stacking energy: -165.640
Base-Backbone interact. energy: -0.835
local terms energy: -187.624386
where:
bonds (distance) C4'-P energy: -38.675
bonds (distance) P-C4' energy: -37.082
flat angles C4'-P-C4' energy: -36.495
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -46.466
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: 407
Temperature: 1.250000
Total energy: -606.417366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.417366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.767089 (E_RNA)
where:
Base-Base interactions energy: -427.722
where: short stacking energy: -177.684
Base-Backbone interact. energy: 0.092
local terms energy: -180.137208
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -41.564
flat angles C4'-P-C4' energy: -39.412
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -50.791
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: 1
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -586.637542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.637542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.993663 (E_RNA)
where:
Base-Base interactions energy: -419.157
where: short stacking energy: -170.975
Base-Backbone interact. energy: -0.174
local terms energy: -168.663350
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -35.646
flat angles C4'-P-C4' energy: -23.325
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -562.032991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.032991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.303083 (E_RNA)
where:
Base-Base interactions energy: -396.929
where: short stacking energy: -166.119
Base-Backbone interact. energy: -0.321
local terms energy: -166.053075
where:
bonds (distance) C4'-P energy: -34.667
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -34.667
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -46.801
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: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -710.418312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.418312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.660254 (E_RNA)
where:
Base-Base interactions energy: -494.916
where: short stacking energy: -205.134
Base-Backbone interact. energy: -0.187
local terms energy: -215.558020
where:
bonds (distance) C4'-P energy: -36.500
bonds (distance) P-C4' energy: -42.548
flat angles C4'-P-C4' energy: -46.403
flat angles P-C4'-P energy: -31.960
tors. eta vs tors. theta energy: -58.148
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: 7
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -690.942491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.475430 (E_RNA)
where:
Base-Base interactions energy: -480.638
where: short stacking energy: -202.306
Base-Backbone interact. energy: -0.657
local terms energy: -210.180525
where:
bonds (distance) C4'-P energy: -37.413
bonds (distance) P-C4' energy: -41.085
flat angles C4'-P-C4' energy: -46.288
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -64.271
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: 3, replica: 8
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -676.510668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.510668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.225918 (E_RNA)
where:
Base-Base interactions energy: -475.009
where: short stacking energy: -202.607
Base-Backbone interact. energy: -0.042
local terms energy: -202.174951
where:
bonds (distance) C4'-P energy: -35.023
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -46.005
flat angles P-C4'-P energy: -28.902
tors. eta vs tors. theta energy: -59.077
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: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -656.295020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.295020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.105072 (E_RNA)
where:
Base-Base interactions energy: -459.077
where: short stacking energy: -183.769
Base-Backbone interact. energy: -0.059
local terms energy: -197.969038
where:
bonds (distance) C4'-P energy: -34.577
bonds (distance) P-C4' energy: -39.032
flat angles C4'-P-C4' energy: -43.056
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -51.912
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: 2
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -649.306589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.306589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.830982 (E_RNA)
where:
Base-Base interactions energy: -449.826
where: short stacking energy: -182.320
Base-Backbone interact. energy: -2.159
local terms energy: -197.846264
where:
bonds (distance) C4'-P energy: -31.783
bonds (distance) P-C4' energy: -32.976
flat angles C4'-P-C4' energy: -42.922
flat angles P-C4'-P energy: -31.587
tors. eta vs tors. theta energy: -58.578
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -641.162051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.162051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.069106 (E_RNA)
where:
Base-Base interactions energy: -445.426
where: short stacking energy: -181.988
Base-Backbone interact. energy: -0.945
local terms energy: -195.698180
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -34.877
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -61.823
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -597.690473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.690473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.315339 (E_RNA)
where:
Base-Base interactions energy: -426.463
where: short stacking energy: -171.321
Base-Backbone interact. energy: -1.212
local terms energy: -171.640381
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -34.041
flat angles C4'-P-C4' energy: -35.684
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -47.132
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -597.158312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.158312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.796426 (E_RNA)
where:
Base-Base interactions energy: -408.988
where: short stacking energy: -163.641
Base-Backbone interact. energy: -0.660
local terms energy: -188.148787
where:
bonds (distance) C4'-P energy: -34.164
bonds (distance) P-C4' energy: -35.550
flat angles C4'-P-C4' energy: -42.566
flat angles P-C4'-P energy: -32.709
tors. eta vs tors. theta energy: -43.159
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: 9, replica: 1
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -603.323032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.323032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.152245 (E_RNA)
where:
Base-Base interactions energy: -417.308
where: short stacking energy: -162.509
Base-Backbone interact. energy: -0.495
local terms energy: -186.349932
where:
bonds (distance) C4'-P energy: -35.280
bonds (distance) P-C4' energy: -39.557
flat angles C4'-P-C4' energy: -37.709
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -50.010
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: 6
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -561.728565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.728565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.262017 (E_RNA)
where:
Base-Base interactions energy: -410.177
where: short stacking energy: -163.364
Base-Backbone interact. energy: -0.790
local terms energy: -151.294399
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -707.772701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.371999 (E_RNA)
where:
Base-Base interactions energy: -495.455
where: short stacking energy: -199.753
Base-Backbone interact. energy: 1.708
local terms energy: -214.625899
where:
bonds (distance) C4'-P energy: -33.454
bonds (distance) P-C4' energy: -42.890
flat angles C4'-P-C4' energy: -41.852
flat angles P-C4'-P energy: -35.877
tors. eta vs tors. theta energy: -60.552
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: 8
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -684.079059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.646045 (E_RNA)
where:
Base-Base interactions energy: -466.728
where: short stacking energy: -194.697
Base-Backbone interact. energy: -1.280
local terms energy: -216.637293
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -45.727
flat angles C4'-P-C4' energy: -44.468
flat angles P-C4'-P energy: -30.679
tors. eta vs tors. theta energy: -61.845
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -695.657803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.657803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.802378 (E_RNA)
where:
Base-Base interactions energy: -473.347
where: short stacking energy: -198.907
Base-Backbone interact. energy: -0.707
local terms energy: -221.747867
where:
bonds (distance) C4'-P energy: -39.965
bonds (distance) P-C4' energy: -45.845
flat angles C4'-P-C4' energy: -42.771
flat angles P-C4'-P energy: -31.504
tors. eta vs tors. theta energy: -61.663
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: 9
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -656.489550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.276268 (E_RNA)
where:
Base-Base interactions energy: -456.178
where: short stacking energy: -175.639
Base-Backbone interact. energy: -1.502
local terms energy: -199.596214
where:
bonds (distance) C4'-P energy: -36.867
bonds (distance) P-C4' energy: -36.986
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -31.264
tors. eta vs tors. theta energy: -56.794
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -661.459686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.459686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.834831 (E_RNA)
where:
Base-Base interactions energy: -457.850
where: short stacking energy: -198.801
Base-Backbone interact. energy: 1.189
local terms energy: -205.174008
where:
bonds (distance) C4'-P energy: -36.620
bonds (distance) P-C4' energy: -38.089
flat angles C4'-P-C4' energy: -45.439
flat angles P-C4'-P energy: -27.904
tors. eta vs tors. theta energy: -57.122
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: 10
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -634.742219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.742219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.078622 (E_RNA)
where:
Base-Base interactions energy: -433.377
where: short stacking energy: -183.347
Base-Backbone interact. energy: 4.665
local terms energy: -206.366875
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -40.232
flat angles C4'-P-C4' energy: -43.543
flat angles P-C4'-P energy: -30.214
tors. eta vs tors. theta energy: -59.917
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: 4
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -595.393857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.671746 (E_RNA)
where:
Base-Base interactions energy: -421.242
where: short stacking energy: -162.736
Base-Backbone interact. energy: -0.188
local terms energy: -174.241390
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -35.964
flat angles C4'-P-C4' energy: -36.495
flat angles P-C4'-P energy: -20.162
tors. eta vs tors. theta energy: -51.694
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: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -582.509799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.509799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.044208 (E_RNA)
where:
Base-Base interactions energy: -414.020
where: short stacking energy: -165.884
Base-Backbone interact. energy: 2.719
local terms energy: -171.743219
where:
bonds (distance) C4'-P energy: -36.757
bonds (distance) P-C4' energy: -38.840
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -44.112
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: 3
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -596.322886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.322886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.076889 (E_RNA)
where:
Base-Base interactions energy: -422.476
where: short stacking energy: -170.453
Base-Backbone interact. energy: 1.621
local terms energy: -176.221532
where:
bonds (distance) C4'-P energy: -32.586
bonds (distance) P-C4' energy: -37.003
flat angles C4'-P-C4' energy: -34.613
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -50.677
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: 6
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -574.601620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.601620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.524007 (E_RNA)
where:
Base-Base interactions energy: -423.180
where: short stacking energy: -167.711
Base-Backbone interact. energy: -0.251
local terms energy: -152.092888
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -34.607
flat angles P-C4'-P energy: -28.718
tors. eta vs tors. theta energy: -44.780
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: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -706.631171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.845788 (E_RNA)
where:
Base-Base interactions energy: -487.824
where: short stacking energy: -202.631
Base-Backbone interact. energy: 0.168
local terms energy: -219.190467
where:
bonds (distance) C4'-P energy: -42.079
bonds (distance) P-C4' energy: -41.529
flat angles C4'-P-C4' energy: -42.820
flat angles P-C4'-P energy: -34.736
tors. eta vs tors. theta energy: -58.027
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: 2, replica: 8
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -681.560591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.770408 (E_RNA)
where:
Base-Base interactions energy: -469.225
where: short stacking energy: -192.083
Base-Backbone interact. energy: -0.423
local terms energy: -212.122675
where:
bonds (distance) C4'-P energy: -34.059
bonds (distance) P-C4' energy: -40.762
flat angles C4'-P-C4' energy: -43.878
flat angles P-C4'-P energy: -32.052
tors. eta vs tors. theta energy: -61.370
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: 3, replica: 9
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -663.238897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.238897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.798352 (E_RNA)
where:
Base-Base interactions energy: -454.731
where: short stacking energy: -188.374
Base-Backbone interact. energy: -0.533
local terms energy: -208.534125
where:
bonds (distance) C4'-P energy: -38.214
bonds (distance) P-C4' energy: -41.634
flat angles C4'-P-C4' energy: -47.371
flat angles P-C4'-P energy: -26.733
tors. eta vs tors. theta energy: -54.582
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -676.706469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.024589 (E_RNA)
where:
Base-Base interactions energy: -476.430
where: short stacking energy: -185.362
Base-Backbone interact. energy: -1.196
local terms energy: -199.398057
where:
bonds (distance) C4'-P energy: -35.816
bonds (distance) P-C4' energy: -38.552
flat angles C4'-P-C4' energy: -38.675
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -57.918
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -642.590839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.590839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.323089 (E_RNA)
where:
Base-Base interactions energy: -441.166
where: short stacking energy: -180.985
Base-Backbone interact. energy: -1.455
local terms energy: -200.702460
where:
bonds (distance) C4'-P energy: -33.078
bonds (distance) P-C4' energy: -38.636
flat angles C4'-P-C4' energy: -43.680
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -58.021
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: 10
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -634.278098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.278098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.126076 (E_RNA)
where:
Base-Base interactions energy: -441.323
where: short stacking energy: -179.465
Base-Backbone interact. energy: 0.244
local terms energy: -194.047238
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -40.002
flat angles P-C4'-P energy: -31.274
tors. eta vs tors. theta energy: -56.898
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -612.895443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.895443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.294199 (E_RNA)
where:
Base-Base interactions energy: -424.065
where: short stacking energy: -168.009
Base-Backbone interact. energy: -1.637
local terms energy: -187.591802
where:
bonds (distance) C4'-P energy: -37.852
bonds (distance) P-C4' energy: -40.253
flat angles C4'-P-C4' energy: -40.921
flat angles P-C4'-P energy: -17.063
tors. eta vs tors. theta energy: -51.503
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: 8, replica: 4
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -585.506691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.506691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.953456 (E_RNA)
where:
Base-Base interactions energy: -420.221
where: short stacking energy: -174.068
Base-Backbone interact. energy: -0.974
local terms energy: -164.758094
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -31.763
flat angles C4'-P-C4' energy: -41.180
flat angles P-C4'-P energy: -28.630
tors. eta vs tors. theta energy: -47.491
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: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -584.665653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.665653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.428162 (E_RNA)
where:
Base-Base interactions energy: -404.175
where: short stacking energy: -155.416
Base-Backbone interact. energy: 0.847
local terms energy: -183.099545
where:
bonds (distance) C4'-P energy: -35.112
bonds (distance) P-C4' energy: -31.255
flat angles C4'-P-C4' energy: -41.265
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -570.865339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.865339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.751668 (E_RNA)
where:
Base-Base interactions energy: -393.488
where: short stacking energy: -171.893
Base-Backbone interact. energy: -1.158
local terms energy: -178.105720
where:
bonds (distance) C4'-P energy: -35.953
bonds (distance) P-C4' energy: -30.920
flat angles C4'-P-C4' energy: -39.643
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -50.365
Dist. restrs. and SS energy: 1.886 (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: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -694.691108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.691108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.225566 (E_RNA)
where:
Base-Base interactions energy: -485.700
where: short stacking energy: -196.000
Base-Backbone interact. energy: -0.787
local terms energy: -208.738683
where:
bonds (distance) C4'-P energy: -39.937
bonds (distance) P-C4' energy: -40.505
flat angles C4'-P-C4' energy: -42.536
flat angles P-C4'-P energy: -25.480
tors. eta vs tors. theta energy: -60.281
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -682.078968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.078968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.542780 (E_RNA)
where:
Base-Base interactions energy: -472.363
where: short stacking energy: -191.346
Base-Backbone interact. energy: -2.061
local terms energy: -208.119628
where:
bonds (distance) C4'-P energy: -38.864
bonds (distance) P-C4' energy: -36.057
flat angles C4'-P-C4' energy: -48.816
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -58.233
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -662.799977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.799977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.435294 (E_RNA)
where:
Base-Base interactions energy: -464.911
where: short stacking energy: -186.635
Base-Backbone interact. energy: -0.180
local terms energy: -198.344477
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -38.655
flat angles C4'-P-C4' energy: -45.826
flat angles P-C4'-P energy: -32.656
tors. eta vs tors. theta energy: -52.542
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -668.620723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.620723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.671190 (E_RNA)
where:
Base-Base interactions energy: -459.057
where: short stacking energy: -191.754
Base-Backbone interact. energy: -0.931
local terms energy: -209.682701
where:
bonds (distance) C4'-P energy: -45.250
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -44.048
flat angles P-C4'-P energy: -32.405
tors. eta vs tors. theta energy: -57.130
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: 7
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -646.635139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.075614 (E_RNA)
where:
Base-Base interactions energy: -443.470
where: short stacking energy: -183.419
Base-Backbone interact. energy: -0.587
local terms energy: -204.019500
where:
bonds (distance) C4'-P energy: -35.772
bonds (distance) P-C4' energy: -43.275
flat angles C4'-P-C4' energy: -43.223
flat angles P-C4'-P energy: -26.398
tors. eta vs tors. theta energy: -55.351
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -628.684193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.684193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.987412 (E_RNA)
where:
Base-Base interactions energy: -440.528
where: short stacking energy: -172.995
Base-Backbone interact. energy: -1.498
local terms energy: -186.961555
where:
bonds (distance) C4'-P energy: -37.144
bonds (distance) P-C4' energy: -34.702
flat angles C4'-P-C4' energy: -38.710
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -54.597
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -607.663950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.663950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.393636 (E_RNA)
where:
Base-Base interactions energy: -421.910
where: short stacking energy: -176.432
Base-Backbone interact. energy: -1.304
local terms energy: -185.180529
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -47.201
flat angles P-C4'-P energy: -29.104
tors. eta vs tors. theta energy: -49.822
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: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -576.350109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.350109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.888027 (E_RNA)
where:
Base-Base interactions energy: -407.205
where: short stacking energy: -171.478
Base-Backbone interact. energy: -0.260
local terms energy: -169.422808
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -40.871
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -51.251
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: 9, replica: 4
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -568.994983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.015478 (E_RNA)
where:
Base-Base interactions energy: -407.170
where: short stacking energy: -164.457
Base-Backbone interact. energy: -0.492
local terms energy: -162.353234
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -50.389
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -581.653824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.653824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.310664 (E_RNA)
where:
Base-Base interactions energy: -413.170
where: short stacking energy: -167.732
Base-Backbone interact. energy: 0.281
local terms energy: -169.421523
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -40.086
flat angles P-C4'-P energy: -29.324
tors. eta vs tors. theta energy: -47.927
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: 9
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -703.261634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.261634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.507277 (E_RNA)
where:
Base-Base interactions energy: -485.890
where: short stacking energy: -197.413
Base-Backbone interact. energy: -1.412
local terms energy: -216.204981
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -43.980
flat angles C4'-P-C4' energy: -43.544
flat angles P-C4'-P energy: -30.946
tors. eta vs tors. theta energy: -64.743
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -685.196939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.196939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.474421 (E_RNA)
where:
Base-Base interactions energy: -480.485
where: short stacking energy: -194.071
Base-Backbone interact. energy: -0.812
local terms energy: -204.177221
where:
bonds (distance) C4'-P energy: -37.355
bonds (distance) P-C4' energy: -43.074
flat angles C4'-P-C4' energy: -44.593
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -57.971
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: 3, replica: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -685.516321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.516321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.792227 (E_RNA)
where:
Base-Base interactions energy: -480.988
where: short stacking energy: -189.887
Base-Backbone interact. energy: 0.218
local terms energy: -205.022226
where:
bonds (distance) C4'-P energy: -39.818
bonds (distance) P-C4' energy: -37.696
flat angles C4'-P-C4' energy: -41.402
flat angles P-C4'-P energy: -28.172
tors. eta vs tors. theta energy: -57.935
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -661.454154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.454154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.384246 (E_RNA)
where:
Base-Base interactions energy: -455.951
where: short stacking energy: -190.551
Base-Backbone interact. energy: 1.130
local terms energy: -207.563192
where:
bonds (distance) C4'-P energy: -36.648
bonds (distance) P-C4' energy: -41.520
flat angles C4'-P-C4' energy: -41.101
flat angles P-C4'-P energy: -30.608
tors. eta vs tors. theta energy: -57.686
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: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -643.948536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.948536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.568612 (E_RNA)
where:
Base-Base interactions energy: -452.597
where: short stacking energy: -176.290
Base-Backbone interact. energy: -0.964
local terms energy: -191.007281
where:
bonds (distance) C4'-P energy: -30.145
bonds (distance) P-C4' energy: -38.796
flat angles C4'-P-C4' energy: -40.359
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -56.544
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: 6, replica: 1
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -631.893096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.893096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.908648 (E_RNA)
where:
Base-Base interactions energy: -435.872
where: short stacking energy: -182.507
Base-Backbone interact. energy: -0.857
local terms energy: -196.180022
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -42.743
flat angles C4'-P-C4' energy: -44.584
flat angles P-C4'-P energy: -24.359
tors. eta vs tors. theta energy: -53.897
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: 10
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -617.611558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.611558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.245035 (E_RNA)
where:
Base-Base interactions energy: -432.881
where: short stacking energy: -172.071
Base-Backbone interact. energy: -0.811
local terms energy: -184.553697
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -44.777
flat angles P-C4'-P energy: -35.427
tors. eta vs tors. theta energy: -49.175
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: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -599.649386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.649386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.065500 (E_RNA)
where:
Base-Base interactions energy: -421.850
where: short stacking energy: -173.601
Base-Backbone interact. energy: -0.470
local terms energy: -177.745336
where:
bonds (distance) C4'-P energy: -35.231
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -27.495
tors. eta vs tors. theta energy: -52.131
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: 3
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -584.588459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.622003 (E_RNA)
where:
Base-Base interactions energy: -406.862
where: short stacking energy: -165.873
Base-Backbone interact. energy: 5.158
local terms energy: -183.918327
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -37.024
flat angles C4'-P-C4' energy: -40.924
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -52.364
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: 10, replica: 4
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -564.307069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.587664 (E_RNA)
where:
Base-Base interactions energy: -413.406
where: short stacking energy: -157.873
Base-Backbone interact. energy: 0.893
local terms energy: -152.074238
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -40.659
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -42.579
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: 9
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -698.740329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.740329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.115113 (E_RNA)
where:
Base-Base interactions energy: -477.995
where: short stacking energy: -204.862
Base-Backbone interact. energy: -1.169
local terms energy: -219.951422
where:
bonds (distance) C4'-P energy: -42.249
bonds (distance) P-C4' energy: -35.714
flat angles C4'-P-C4' energy: -41.822
flat angles P-C4'-P energy: -36.490
tors. eta vs tors. theta energy: -63.676
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: 413
Temperature: 0.950000
Total energy: -692.082809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.082809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.237521 (E_RNA)
where:
Base-Base interactions energy: -468.631
where: short stacking energy: -190.580
Base-Backbone interact. energy: -0.456
local terms energy: -223.149884
where:
bonds (distance) C4'-P energy: -41.627
bonds (distance) P-C4' energy: -41.960
flat angles C4'-P-C4' energy: -45.510
flat angles P-C4'-P energy: -33.435
tors. eta vs tors. theta energy: -60.618
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: 2
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -678.250929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.250929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.615766 (E_RNA)
where:
Base-Base interactions energy: -472.235
where: short stacking energy: -186.439
Base-Backbone interact. energy: -0.422
local terms energy: -205.958834
where:
bonds (distance) C4'-P energy: -41.100
bonds (distance) P-C4' energy: -39.739
flat angles C4'-P-C4' energy: -40.837
flat angles P-C4'-P energy: -27.657
tors. eta vs tors. theta energy: -56.625
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: 4, replica: 7
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -656.864967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.864967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.530968 (E_RNA)
where:
Base-Base interactions energy: -466.943
where: short stacking energy: -178.631
Base-Backbone interact. energy: -0.550
local terms energy: -190.038043
where:
bonds (distance) C4'-P energy: -32.864
bonds (distance) P-C4' energy: -40.962
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -30.529
tors. eta vs tors. theta energy: -53.856
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: 8
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -658.122131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.122131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.154483 (E_RNA)
where:
Base-Base interactions energy: -457.317
where: short stacking energy: -185.810
Base-Backbone interact. energy: -0.110
local terms energy: -201.727043
where:
bonds (distance) C4'-P energy: -41.380
bonds (distance) P-C4' energy: -40.149
flat angles C4'-P-C4' energy: -36.933
flat angles P-C4'-P energy: -28.646
tors. eta vs tors. theta energy: -54.618
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -631.279355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.279355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.683533 (E_RNA)
where:
Base-Base interactions energy: -434.013
where: short stacking energy: -174.056
Base-Backbone interact. energy: -0.902
local terms energy: -196.768381
where:
bonds (distance) C4'-P energy: -36.353
bonds (distance) P-C4' energy: -41.741
flat angles C4'-P-C4' energy: -38.697
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -54.667
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: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -626.753723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.753723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.465968 (E_RNA)
where:
Base-Base interactions energy: -429.071
where: short stacking energy: -166.096
Base-Backbone interact. energy: -1.094
local terms energy: -197.300156
where:
bonds (distance) C4'-P energy: -34.445
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -43.762
flat angles P-C4'-P energy: -33.636
tors. eta vs tors. theta energy: -52.934
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: 8, replica: 3
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -588.705705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.705705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.322272 (E_RNA)
where:
Base-Base interactions energy: -426.227
where: short stacking energy: -176.520
Base-Backbone interact. energy: 3.042
local terms energy: -166.137095
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -35.394
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -55.861
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: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -566.443976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.947430 (E_RNA)
where:
Base-Base interactions energy: -397.013
where: short stacking energy: -165.435
Base-Backbone interact. energy: -0.025
local terms energy: -170.909618
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -38.864
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -57.854
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: 10, replica: 4
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -560.881609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.881609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.118912 (E_RNA)
where:
Base-Base interactions energy: -390.973
where: short stacking energy: -153.890
Base-Backbone interact. energy: -0.589
local terms energy: -169.556414
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -35.672
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -51.388
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: 1, replica: 5
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -700.081732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.340702 (E_RNA)
where:
Base-Base interactions energy: -475.141
where: short stacking energy: -206.518
Base-Backbone interact. energy: -1.696
local terms energy: -223.503744
where:
bonds (distance) C4'-P energy: -39.732
bonds (distance) P-C4' energy: -38.938
flat angles C4'-P-C4' energy: -51.669
flat angles P-C4'-P energy: -29.808
tors. eta vs tors. theta energy: -63.358
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: 2, replica: 9
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -682.753876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.753876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.383931 (E_RNA)
where:
Base-Base interactions energy: -475.309
where: short stacking energy: -178.589
Base-Backbone interact. energy: 0.001
local terms energy: -208.075286
where:
bonds (distance) C4'-P energy: -38.655
bonds (distance) P-C4' energy: -38.597
flat angles C4'-P-C4' energy: -43.810
flat angles P-C4'-P energy: -26.865
tors. eta vs tors. theta energy: -60.148
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: 2
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -675.916141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.916141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.425414 (E_RNA)
where:
Base-Base interactions energy: -464.332
where: short stacking energy: -187.625
Base-Backbone interact. energy: 0.752
local terms energy: -213.845819
where:
bonds (distance) C4'-P energy: -38.364
bonds (distance) P-C4' energy: -40.087
flat angles C4'-P-C4' energy: -46.572
flat angles P-C4'-P energy: -33.738
tors. eta vs tors. theta energy: -55.086
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: 4, replica: 7
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -662.374455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.374455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.406475 (E_RNA)
where:
Base-Base interactions energy: -462.131
where: short stacking energy: -178.299
Base-Backbone interact. energy: 0.209
local terms energy: -201.484529
where:
bonds (distance) C4'-P energy: -38.086
bonds (distance) P-C4' energy: -44.162
flat angles C4'-P-C4' energy: -39.585
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -55.744
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -660.445444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.445444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.573887 (E_RNA)
where:
Base-Base interactions energy: -472.598
where: short stacking energy: -193.339
Base-Backbone interact. energy: -0.325
local terms energy: -188.650922
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -43.523
flat angles C4'-P-C4' energy: -40.246
flat angles P-C4'-P energy: -29.036
tors. eta vs tors. theta energy: -52.046
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -620.109355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.109355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.624504 (E_RNA)
where:
Base-Base interactions energy: -434.927
where: short stacking energy: -175.397
Base-Backbone interact. energy: -0.106
local terms energy: -186.591847
where:
bonds (distance) C4'-P energy: -38.310
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -43.997
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -51.101
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -635.141352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.141352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.954368 (E_RNA)
where:
Base-Base interactions energy: -441.048
where: short stacking energy: -170.557
Base-Backbone interact. energy: 1.288
local terms energy: -196.193975
where:
bonds (distance) C4'-P energy: -34.560
bonds (distance) P-C4' energy: -44.053
flat angles C4'-P-C4' energy: -38.825
flat angles P-C4'-P energy: -25.033
tors. eta vs tors. theta energy: -53.723
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: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -588.372313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.372313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.678993 (E_RNA)
where:
Base-Base interactions energy: -424.290
where: short stacking energy: -155.895
Base-Backbone interact. energy: -0.626
local terms energy: -164.762975
where:
bonds (distance) C4'-P energy: -32.789
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -41.914
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -42.279
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: 9, replica: 6
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -571.923539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.923539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.373026 (E_RNA)
where:
Base-Base interactions energy: -408.286
where: short stacking energy: -169.734
Base-Backbone interact. energy: 0.924
local terms energy: -166.011034
where:
bonds (distance) C4'-P energy: -32.309
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -36.322
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -47.625
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: 10, replica: 4
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -539.213652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.213652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.457188 (E_RNA)
where:
Base-Base interactions energy: -379.193
where: short stacking energy: -155.187
Base-Backbone interact. energy: -0.261
local terms energy: -161.003288
where:
bonds (distance) C4'-P energy: -34.112
bonds (distance) P-C4' energy: -35.724
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -42.000
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: 1, replica: 5
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -707.064911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.064911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.224548 (E_RNA)
where:
Base-Base interactions energy: -490.375
where: short stacking energy: -201.492
Base-Backbone interact. energy: 0.611
local terms energy: -217.460553
where:
bonds (distance) C4'-P energy: -37.326
bonds (distance) P-C4' energy: -44.154
flat angles C4'-P-C4' energy: -43.381
flat angles P-C4'-P energy: -33.967
tors. eta vs tors. theta energy: -58.632
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -693.281065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.281065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.554748 (E_RNA)
where:
Base-Base interactions energy: -482.088
where: short stacking energy: -191.641
Base-Backbone interact. energy: -1.480
local terms energy: -209.986729
where:
bonds (distance) C4'-P energy: -34.994
bonds (distance) P-C4' energy: -41.771
flat angles C4'-P-C4' energy: -44.780
flat angles P-C4'-P energy: -29.362
tors. eta vs tors. theta energy: -59.079
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -675.191685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.191685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.812501 (E_RNA)
where:
Base-Base interactions energy: -467.627
where: short stacking energy: -188.563
Base-Backbone interact. energy: -0.542
local terms energy: -207.643291
where:
bonds (distance) C4'-P energy: -37.770
bonds (distance) P-C4' energy: -41.291
flat angles C4'-P-C4' energy: -42.683
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -54.477
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -673.103914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.103914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.445067 (E_RNA)
where:
Base-Base interactions energy: -467.756
where: short stacking energy: -188.647
Base-Backbone interact. energy: -0.745
local terms energy: -204.943884
where:
bonds (distance) C4'-P energy: -37.321
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -45.775
flat angles P-C4'-P energy: -35.865
tors. eta vs tors. theta energy: -56.632
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: 10
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -654.546795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.546795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.334753 (E_RNA)
where:
Base-Base interactions energy: -459.754
where: short stacking energy: -186.796
Base-Backbone interact. energy: 1.500
local terms energy: -197.080999
where:
bonds (distance) C4'-P energy: -35.924
bonds (distance) P-C4' energy: -40.860
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -57.581
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: 6, replica: 1
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -649.477595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.477595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.807063 (E_RNA)
where:
Base-Base interactions energy: -462.169
where: short stacking energy: -193.184
Base-Backbone interact. energy: 1.074
local terms energy: -188.711628
where:
bonds (distance) C4'-P energy: -37.377
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -35.686
flat angles P-C4'-P energy: -27.376
tors. eta vs tors. theta energy: -58.160
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -617.615049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.615049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.006893 (E_RNA)
where:
Base-Base interactions energy: -426.276
where: short stacking energy: -170.603
Base-Backbone interact. energy: -0.368
local terms energy: -191.363429
where:
bonds (distance) C4'-P energy: -35.737
bonds (distance) P-C4' energy: -38.529
flat angles C4'-P-C4' energy: -35.515
flat angles P-C4'-P energy: -32.241
tors. eta vs tors. theta energy: -49.341
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: 6
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -576.435325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.435325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.688562 (E_RNA)
where:
Base-Base interactions energy: -401.547
where: short stacking energy: -162.777
Base-Backbone interact. energy: 0.026
local terms energy: -175.168285
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -38.114
flat angles C4'-P-C4' energy: -46.390
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -44.527
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -601.039885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.039885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.884287 (E_RNA)
where:
Base-Base interactions energy: -428.709
where: short stacking energy: -176.672
Base-Backbone interact. energy: -1.470
local terms energy: -171.705427
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -38.466
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -53.978
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: 10, replica: 4
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -552.859773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.859773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.351353 (E_RNA)
where:
Base-Base interactions energy: -392.920
where: short stacking energy: -149.198
Base-Backbone interact. energy: 1.143
local terms energy: -161.573920
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -33.930
flat angles C4'-P-C4' energy: -38.244
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -45.114
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: 1, replica: 2
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -692.598612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.598612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.807340 (E_RNA)
where:
Base-Base interactions energy: -466.357
where: short stacking energy: -194.189
Base-Backbone interact. energy: -0.523
local terms energy: -225.927029
where:
bonds (distance) C4'-P energy: -45.777
bonds (distance) P-C4' energy: -41.654
flat angles C4'-P-C4' energy: -47.676
flat angles P-C4'-P energy: -31.704
tors. eta vs tors. theta energy: -59.116
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: 2, replica: 5
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -692.849119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.849119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.477790 (E_RNA)
where:
Base-Base interactions energy: -473.325
where: short stacking energy: -194.325
Base-Backbone interact. energy: -0.950
local terms energy: -219.203128
where:
bonds (distance) C4'-P energy: -39.268
bonds (distance) P-C4' energy: -38.744
flat angles C4'-P-C4' energy: -44.968
flat angles P-C4'-P energy: -32.659
tors. eta vs tors. theta energy: -63.563
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: 416
Temperature: 1.000000
Total energy: -677.174348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.174348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.504002 (E_RNA)
where:
Base-Base interactions energy: -470.697
where: short stacking energy: -192.595
Base-Backbone interact. energy: -0.751
local terms energy: -206.055176
where:
bonds (distance) C4'-P energy: -35.103
bonds (distance) P-C4' energy: -39.829
flat angles C4'-P-C4' energy: -48.224
flat angles P-C4'-P energy: -29.150
tors. eta vs tors. theta energy: -53.750
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: 9
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -655.730360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.730360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.331397 (E_RNA)
where:
Base-Base interactions energy: -455.487
where: short stacking energy: -184.996
Base-Backbone interact. energy: -0.903
local terms energy: -199.941554
where:
bonds (distance) C4'-P energy: -38.769
bonds (distance) P-C4' energy: -33.634
flat angles C4'-P-C4' energy: -45.189
flat angles P-C4'-P energy: -28.182
tors. eta vs tors. theta energy: -54.167
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -647.712250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.712250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.997461 (E_RNA)
where:
Base-Base interactions energy: -455.373
where: short stacking energy: -182.952
Base-Backbone interact. energy: -0.128
local terms energy: -192.496839
where:
bonds (distance) C4'-P energy: -37.875
bonds (distance) P-C4' energy: -36.288
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -59.041
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: 6, replica: 10
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -619.921461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.921461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.873861 (E_RNA)
where:
Base-Base interactions energy: -426.890
where: short stacking energy: -164.820
Base-Backbone interact. energy: -2.028
local terms energy: -191.955998
where:
bonds (distance) C4'-P energy: -37.419
bonds (distance) P-C4' energy: -38.351
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -57.057
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: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -608.707821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.707821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.186199 (E_RNA)
where:
Base-Base interactions energy: -425.273
where: short stacking energy: -166.034
Base-Backbone interact. energy: 0.316
local terms energy: -185.229532
where:
bonds (distance) C4'-P energy: -34.631
bonds (distance) P-C4' energy: -31.450
flat angles C4'-P-C4' energy: -43.721
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -51.109
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -590.237823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.201821 (E_RNA)
where:
Base-Base interactions energy: -416.253
where: short stacking energy: -174.125
Base-Backbone interact. energy: -0.096
local terms energy: -175.852816
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -37.412
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -57.616
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -597.740971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.740971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.095334 (E_RNA)
where:
Base-Base interactions energy: -423.426
where: short stacking energy: -164.822
Base-Backbone interact. energy: -2.252
local terms energy: -172.417402
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -41.868
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -52.210
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: 4
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -545.547258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.547258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.206610 (E_RNA)
where:
Base-Base interactions energy: -377.344
where: short stacking energy: -151.186
Base-Backbone interact. energy: 0.008
local terms energy: -169.871078
where:
bonds (distance) C4'-P energy: -39.896
bonds (distance) P-C4' energy: -40.938
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -36.512
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: 1, replica: 2
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -692.941111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.941111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.642976 (E_RNA)
where:
Base-Base interactions energy: -473.072
where: short stacking energy: -201.287
Base-Backbone interact. energy: -0.083
local terms energy: -220.487777
where:
bonds (distance) C4'-P energy: -41.168
bonds (distance) P-C4' energy: -39.830
flat angles C4'-P-C4' energy: -42.724
flat angles P-C4'-P energy: -35.619
tors. eta vs tors. theta energy: -61.146
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: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -696.283820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.283820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.117573 (E_RNA)
where:
Base-Base interactions energy: -488.531
where: short stacking energy: -199.969
Base-Backbone interact. energy: -0.548
local terms energy: -208.039047
where:
bonds (distance) C4'-P energy: -40.865
bonds (distance) P-C4' energy: -34.147
flat angles C4'-P-C4' energy: -44.551
flat angles P-C4'-P energy: -29.271
tors. eta vs tors. theta energy: -59.205
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -683.854997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.854997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.683484 (E_RNA)
where:
Base-Base interactions energy: -461.234
where: short stacking energy: -198.571
Base-Backbone interact. energy: -1.301
local terms energy: -222.148559
where:
bonds (distance) C4'-P energy: -40.787
bonds (distance) P-C4' energy: -38.922
flat angles C4'-P-C4' energy: -46.133
flat angles P-C4'-P energy: -33.928
tors. eta vs tors. theta energy: -62.378
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: 4, replica: 9
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -667.217482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.217482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.958999 (E_RNA)
where:
Base-Base interactions energy: -473.071
where: short stacking energy: -191.002
Base-Backbone interact. energy: 0.871
local terms energy: -195.758620
where:
bonds (distance) C4'-P energy: -32.450
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -37.842
flat angles P-C4'-P energy: -30.330
tors. eta vs tors. theta energy: -60.275
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -644.749353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.749353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.006170 (E_RNA)
where:
Base-Base interactions energy: -456.231
where: short stacking energy: -179.394
Base-Backbone interact. energy: -1.766
local terms energy: -188.009528
where:
bonds (distance) C4'-P energy: -32.148
bonds (distance) P-C4' energy: -38.508
flat angles C4'-P-C4' energy: -38.907
flat angles P-C4'-P energy: -26.541
tors. eta vs tors. theta energy: -51.905
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -644.449791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.449791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.135487 (E_RNA)
where:
Base-Base interactions energy: -445.973
where: short stacking energy: -183.002
Base-Backbone interact. energy: 1.596
local terms energy: -200.759231
where:
bonds (distance) C4'-P energy: -38.454
bonds (distance) P-C4' energy: -35.552
flat angles C4'-P-C4' energy: -43.369
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -56.218
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: 10
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -624.196436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.196436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.225088 (E_RNA)
where:
Base-Base interactions energy: -439.932
where: short stacking energy: -173.515
Base-Backbone interact. energy: 0.444
local terms energy: -186.736786
where:
bonds (distance) C4'-P energy: -39.917
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -37.227
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -56.462
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -606.796796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.796796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.485601 (E_RNA)
where:
Base-Base interactions energy: -425.181
where: short stacking energy: -172.800
Base-Backbone interact. energy: 1.489
local terms energy: -183.793368
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -40.434
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -57.685
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -562.882223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.882223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.951385 (E_RNA)
where:
Base-Base interactions energy: -381.485
where: short stacking energy: -144.106
Base-Backbone interact. energy: -0.152
local terms energy: -182.314374
where:
bonds (distance) C4'-P energy: -33.066
bonds (distance) P-C4' energy: -44.042
flat angles C4'-P-C4' energy: -38.410
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -44.188
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: 10, replica: 4
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -534.330681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.330681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.039407 (E_RNA)
where:
Base-Base interactions energy: -371.862
where: short stacking energy: -157.297
Base-Backbone interact. energy: -0.730
local terms energy: -163.447442
where:
bonds (distance) C4'-P energy: -20.643
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -31.587
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -701.449209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.449209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.549520 (E_RNA)
where:
Base-Base interactions energy: -492.543
where: short stacking energy: -198.699
Base-Backbone interact. energy: 0.145
local terms energy: -209.151603
where:
bonds (distance) C4'-P energy: -41.925
bonds (distance) P-C4' energy: -38.893
flat angles C4'-P-C4' energy: -45.478
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -60.063
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: 2, replica: 7
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -693.125721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.125721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.674512 (E_RNA)
where:
Base-Base interactions energy: -467.123
where: short stacking energy: -192.249
Base-Backbone interact. energy: 0.860
local terms energy: -227.412229
where:
bonds (distance) C4'-P energy: -39.170
bonds (distance) P-C4' energy: -44.840
flat angles C4'-P-C4' energy: -46.387
flat angles P-C4'-P energy: -34.926
tors. eta vs tors. theta energy: -62.090
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -680.713939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.713939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.134540 (E_RNA)
where:
Base-Base interactions energy: -467.104
where: short stacking energy: -194.485
Base-Backbone interact. energy: -1.061
local terms energy: -212.968862
where:
bonds (distance) C4'-P energy: -36.859
bonds (distance) P-C4' energy: -37.600
flat angles C4'-P-C4' energy: -43.522
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -65.456
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: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -668.607192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.607192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.134350 (E_RNA)
where:
Base-Base interactions energy: -463.533
where: short stacking energy: -196.565
Base-Backbone interact. energy: -0.391
local terms energy: -205.210782
where:
bonds (distance) C4'-P energy: -35.901
bonds (distance) P-C4' energy: -39.519
flat angles C4'-P-C4' energy: -44.990
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -60.056
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: 5, replica: 1
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -649.571087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.571087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.541963 (E_RNA)
where:
Base-Base interactions energy: -451.025
where: short stacking energy: -185.381
Base-Backbone interact. energy: -0.618
local terms energy: -198.899619
where:
bonds (distance) C4'-P energy: -32.438
bonds (distance) P-C4' energy: -43.716
flat angles C4'-P-C4' energy: -40.286
flat angles P-C4'-P energy: -28.989
tors. eta vs tors. theta energy: -53.470
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -631.243279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.243279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.969394 (E_RNA)
where:
Base-Base interactions energy: -435.262
where: short stacking energy: -182.103
Base-Backbone interact. energy: -1.059
local terms energy: -195.648101
where:
bonds (distance) C4'-P energy: -34.863
bonds (distance) P-C4' energy: -37.077
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -31.381
tors. eta vs tors. theta energy: -58.019
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -612.451608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.451608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.899054 (E_RNA)
where:
Base-Base interactions energy: -424.743
where: short stacking energy: -187.674
Base-Backbone interact. energy: 0.793
local terms energy: -189.948606
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -36.022
flat angles C4'-P-C4' energy: -40.603
flat angles P-C4'-P energy: -31.478
tors. eta vs tors. theta energy: -56.510
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: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -594.054955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.054955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.907893 (E_RNA)
where:
Base-Base interactions energy: -424.153
where: short stacking energy: -163.073
Base-Backbone interact. energy: -1.586
local terms energy: -169.168830
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -37.441
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -566.407073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.407073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.100160 (E_RNA)
where:
Base-Base interactions energy: -395.297
where: short stacking energy: -156.123
Base-Backbone interact. energy: -1.443
local terms energy: -170.360695
where:
bonds (distance) C4'-P energy: -36.001
bonds (distance) P-C4' energy: -29.652
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -575.019153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.019153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.800017 (E_RNA)
where:
Base-Base interactions energy: -396.091
where: short stacking energy: -158.444
Base-Backbone interact. energy: 1.175
local terms energy: -180.883592
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -46.665
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -46.284
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: 1, replica: 2
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -702.181983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.581354 (E_RNA)
where:
Base-Base interactions energy: -482.541
where: short stacking energy: -195.855
Base-Backbone interact. energy: 1.064
local terms energy: -221.103928
where:
bonds (distance) C4'-P energy: -42.006
bonds (distance) P-C4' energy: -38.370
flat angles C4'-P-C4' energy: -47.990
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -66.179
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: 7
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -690.280465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.764299 (E_RNA)
where:
Base-Base interactions energy: -468.658
where: short stacking energy: -202.611
Base-Backbone interact. energy: -2.374
local terms energy: -219.732145
where:
bonds (distance) C4'-P energy: -40.783
bonds (distance) P-C4' energy: -38.463
flat angles C4'-P-C4' energy: -40.828
flat angles P-C4'-P energy: -38.667
tors. eta vs tors. theta energy: -60.991
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: 419
Temperature: 1.000000
Total energy: -678.462954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.119341 (E_RNA)
where:
Base-Base interactions energy: -468.334
where: short stacking energy: -187.262
Base-Backbone interact. energy: 0.103
local terms energy: -210.888350
where:
bonds (distance) C4'-P energy: -40.989
bonds (distance) P-C4' energy: -44.848
flat angles C4'-P-C4' energy: -41.496
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -54.702
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: 4, replica: 5
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -653.524193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.296354 (E_RNA)
where:
Base-Base interactions energy: -454.602
where: short stacking energy: -180.820
Base-Backbone interact. energy: 1.548
local terms energy: -201.242100
where:
bonds (distance) C4'-P energy: -36.747
bonds (distance) P-C4' energy: -39.264
flat angles C4'-P-C4' energy: -40.915
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -60.468
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: 419
Temperature: 1.100000
Total energy: -651.441012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.931682 (E_RNA)
where:
Base-Base interactions energy: -439.268
where: short stacking energy: -179.144
Base-Backbone interact. energy: -0.876
local terms energy: -213.787715
where:
bonds (distance) C4'-P energy: -46.542
bonds (distance) P-C4' energy: -37.956
flat angles C4'-P-C4' energy: -41.795
flat angles P-C4'-P energy: -30.544
tors. eta vs tors. theta energy: -56.951
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -627.962180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.962180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.510029 (E_RNA)
where:
Base-Base interactions energy: -429.149
where: short stacking energy: -173.299
Base-Backbone interact. energy: -0.668
local terms energy: -198.692216
where:
bonds (distance) C4'-P energy: -42.403
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -40.427
flat angles P-C4'-P energy: -29.050
tors. eta vs tors. theta energy: -53.330
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: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -621.245790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.223448 (E_RNA)
where:
Base-Base interactions energy: -440.455
where: short stacking energy: -183.464
Base-Backbone interact. energy: -1.180
local terms energy: -180.587908
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -20.635
flat angles C4'-P-C4' energy: -40.951
flat angles P-C4'-P energy: -29.934
tors. eta vs tors. theta energy: -55.971
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: 8, replica: 10
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -605.474748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.474748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.495516 (E_RNA)
where:
Base-Base interactions energy: -416.596
where: short stacking energy: -168.787
Base-Backbone interact. energy: -0.170
local terms energy: -189.729754
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -37.924
flat angles P-C4'-P energy: -34.092
tors. eta vs tors. theta energy: -56.506
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: 9, replica: 4
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -557.041065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.041065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.129709 (E_RNA)
where:
Base-Base interactions energy: -381.694
where: short stacking energy: -148.769
Base-Backbone interact. energy: 0.247
local terms energy: -176.683392
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -36.829
flat angles C4'-P-C4' energy: -38.335
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -564.427431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.427431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.112812 (E_RNA)
where:
Base-Base interactions energy: -402.166
where: short stacking energy: -158.329
Base-Backbone interact. energy: 1.668
local terms energy: -164.614968
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -38.032
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -682.062102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.062102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.412473 (E_RNA)
where:
Base-Base interactions energy: -465.291
where: short stacking energy: -191.753
Base-Backbone interact. energy: -0.296
local terms energy: -216.825435
where:
bonds (distance) C4'-P energy: -41.667
bonds (distance) P-C4' energy: -42.334
flat angles C4'-P-C4' energy: -42.978
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -64.666
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -679.143716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.143716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.517998 (E_RNA)
where:
Base-Base interactions energy: -463.402
where: short stacking energy: -194.764
Base-Backbone interact. energy: -2.672
local terms energy: -213.444017
where:
bonds (distance) C4'-P energy: -42.074
bonds (distance) P-C4' energy: -40.272
flat angles C4'-P-C4' energy: -42.754
flat angles P-C4'-P energy: -28.289
tors. eta vs tors. theta energy: -60.055
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -670.334783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.926003 (E_RNA)
where:
Base-Base interactions energy: -461.705
where: short stacking energy: -187.773
Base-Backbone interact. energy: -0.969
local terms energy: -208.252167
where:
bonds (distance) C4'-P energy: -38.271
bonds (distance) P-C4' energy: -42.202
flat angles C4'-P-C4' energy: -45.615
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -55.000
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -663.451473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.890331 (E_RNA)
where:
Base-Base interactions energy: -457.695
where: short stacking energy: -190.368
Base-Backbone interact. energy: -1.176
local terms energy: -205.019489
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -40.939
flat angles C4'-P-C4' energy: -48.660
flat angles P-C4'-P energy: -30.486
tors. eta vs tors. theta energy: -54.427
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -643.321030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.321030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.382441 (E_RNA)
where:
Base-Base interactions energy: -435.410
where: short stacking energy: -176.346
Base-Backbone interact. energy: -0.386
local terms energy: -208.585922
where:
bonds (distance) C4'-P energy: -38.634
bonds (distance) P-C4' energy: -38.572
flat angles C4'-P-C4' energy: -44.603
flat angles P-C4'-P energy: -29.669
tors. eta vs tors. theta energy: -57.107
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: 6, replica: 3
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -642.159614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.159614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.877524 (E_RNA)
where:
Base-Base interactions energy: -446.180
where: short stacking energy: -193.209
Base-Backbone interact. energy: -1.476
local terms energy: -195.220802
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -36.695
flat angles C4'-P-C4' energy: -46.217
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -56.026
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -641.185874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.185874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.920159 (E_RNA)
where:
Base-Base interactions energy: -447.010
where: short stacking energy: -174.289
Base-Backbone interact. energy: 4.458
local terms energy: -199.367557
where:
bonds (distance) C4'-P energy: -34.722
bonds (distance) P-C4' energy: -43.889
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -29.208
tors. eta vs tors. theta energy: -56.595
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: 8, replica: 10
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -618.092914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.092914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.066049 (E_RNA)
where:
Base-Base interactions energy: -429.653
where: short stacking energy: -181.407
Base-Backbone interact. energy: -0.158
local terms energy: -189.255019
where:
bonds (distance) C4'-P energy: -35.122
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -44.157
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -59.065
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: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -578.276498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.975742 (E_RNA)
where:
Base-Base interactions energy: -404.699
where: short stacking energy: -165.474
Base-Backbone interact. energy: 0.003
local terms energy: -175.279904
where:
bonds (distance) C4'-P energy: -32.875
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -36.470
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -50.589
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -553.979721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.979721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.403228 (E_RNA)
where:
Base-Base interactions energy: -400.186
where: short stacking energy: -159.404
Base-Backbone interact. energy: 2.806
local terms energy: -157.023263
where:
bonds (distance) C4'-P energy: -35.802
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -44.766
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: 1, replica: 2
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -690.438165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.438165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.332552 (E_RNA)
where:
Base-Base interactions energy: -475.628
where: short stacking energy: -203.576
Base-Backbone interact. energy: -2.560
local terms energy: -213.144167
where:
bonds (distance) C4'-P energy: -39.542
bonds (distance) P-C4' energy: -47.099
flat angles C4'-P-C4' energy: -37.094
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -62.780
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: 2, replica: 9
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -681.073222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.073222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.768996 (E_RNA)
where:
Base-Base interactions energy: -470.066
where: short stacking energy: -200.059
Base-Backbone interact. energy: 0.278
local terms energy: -211.981669
where:
bonds (distance) C4'-P energy: -38.096
bonds (distance) P-C4' energy: -40.611
flat angles C4'-P-C4' energy: -49.122
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -61.861
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: 7
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -666.337537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.620597 (E_RNA)
where:
Base-Base interactions energy: -474.984
where: short stacking energy: -183.538
Base-Backbone interact. energy: 1.601
local terms energy: -193.238270
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -41.335
flat angles C4'-P-C4' energy: -43.636
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -53.589
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -650.489518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.489518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.380155 (E_RNA)
where:
Base-Base interactions energy: -449.062
where: short stacking energy: -192.880
Base-Backbone interact. energy: 0.588
local terms energy: -202.905672
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -43.502
flat angles C4'-P-C4' energy: -43.301
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -59.706
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -656.248133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.613076 (E_RNA)
where:
Base-Base interactions energy: -469.244
where: short stacking energy: -169.429
Base-Backbone interact. energy: -0.685
local terms energy: -186.684075
where:
bonds (distance) C4'-P energy: -38.430
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -41.166
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -55.168
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -638.270104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.064039 (E_RNA)
where:
Base-Base interactions energy: -461.309
where: short stacking energy: -188.271
Base-Backbone interact. energy: -0.027
local terms energy: -177.728597
where:
bonds (distance) C4'-P energy: -32.322
bonds (distance) P-C4' energy: -37.665
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -53.828
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -600.061024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.486921 (E_RNA)
where:
Base-Base interactions energy: -426.841
where: short stacking energy: -182.199
Base-Backbone interact. energy: -0.551
local terms energy: -173.095582
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -42.094
flat angles C4'-P-C4' energy: -38.641
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -50.678
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: 8, replica: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -592.479591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.479591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.977375 (E_RNA)
where:
Base-Base interactions energy: -420.763
where: short stacking energy: -159.685
Base-Backbone interact. energy: -0.416
local terms energy: -171.798001
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -37.942
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -55.711
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -583.133086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.133086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.495976 (E_RNA)
where:
Base-Base interactions energy: -399.246
where: short stacking energy: -158.099
Base-Backbone interact. energy: -0.032
local terms energy: -185.217692
where:
bonds (distance) C4'-P energy: -38.207
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -37.486
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -48.617
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: 10, replica: 4
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -576.958461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.958461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.554937 (E_RNA)
where:
Base-Base interactions energy: -402.647
where: short stacking energy: -169.915
Base-Backbone interact. energy: -0.513
local terms energy: -174.394721
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -34.887
flat angles C4'-P-C4' energy: -45.707
flat angles P-C4'-P energy: -12.934
tors. eta vs tors. theta energy: -57.090
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: 1, replica: 2
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -686.926498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.191196 (E_RNA)
where:
Base-Base interactions energy: -468.696
where: short stacking energy: -180.969
Base-Backbone interact. energy: 1.152
local terms energy: -219.647885
where:
bonds (distance) C4'-P energy: -43.590
bonds (distance) P-C4' energy: -39.397
flat angles C4'-P-C4' energy: -47.157
flat angles P-C4'-P energy: -32.402
tors. eta vs tors. theta energy: -57.101
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: 2, replica: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -687.487088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.487088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.503359 (E_RNA)
where:
Base-Base interactions energy: -477.588
where: short stacking energy: -191.622
Base-Backbone interact. energy: -0.804
local terms energy: -209.110827
where:
bonds (distance) C4'-P energy: -39.242
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -44.364
flat angles P-C4'-P energy: -29.505
tors. eta vs tors. theta energy: -62.946
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -681.380672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.913412 (E_RNA)
where:
Base-Base interactions energy: -469.442
where: short stacking energy: -190.512
Base-Backbone interact. energy: -0.685
local terms energy: -211.786864
where:
bonds (distance) C4'-P energy: -38.032
bonds (distance) P-C4' energy: -43.106
flat angles C4'-P-C4' energy: -46.171
flat angles P-C4'-P energy: -31.777
tors. eta vs tors. theta energy: -52.701
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: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -637.752335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.752335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.393003 (E_RNA)
where:
Base-Base interactions energy: -436.353
where: short stacking energy: -183.896
Base-Backbone interact. energy: -0.829
local terms energy: -201.211041
where:
bonds (distance) C4'-P energy: -35.575
bonds (distance) P-C4' energy: -38.326
flat angles C4'-P-C4' energy: -47.135
flat angles P-C4'-P energy: -28.086
tors. eta vs tors. theta energy: -52.089
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -655.269304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.572840 (E_RNA)
where:
Base-Base interactions energy: -457.784
where: short stacking energy: -191.475
Base-Backbone interact. energy: -0.216
local terms energy: -197.572490
where:
bonds (distance) C4'-P energy: -33.192
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -39.027
flat angles P-C4'-P energy: -30.211
tors. eta vs tors. theta energy: -61.928
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: 6, replica: 1
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -636.084672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.084672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.392318 (E_RNA)
where:
Base-Base interactions energy: -450.142
where: short stacking energy: -181.164
Base-Backbone interact. energy: -1.585
local terms energy: -184.664944
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -35.556
flat angles C4'-P-C4' energy: -42.138
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -53.947
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: 10
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -613.985397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.985397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.398921 (E_RNA)
where:
Base-Base interactions energy: -426.494
where: short stacking energy: -173.907
Base-Backbone interact. energy: -0.551
local terms energy: -187.353531
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -41.702
flat angles P-C4'-P energy: -31.355
tors. eta vs tors. theta energy: -54.448
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -610.103858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.103858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.727424 (E_RNA)
where:
Base-Base interactions energy: -426.933
where: short stacking energy: -174.476
Base-Backbone interact. energy: -1.029
local terms energy: -182.765284
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -39.077
flat angles C4'-P-C4' energy: -37.926
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -54.555
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -559.570843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.570843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.379756 (E_RNA)
where:
Base-Base interactions energy: -402.655
where: short stacking energy: -153.990
Base-Backbone interact. energy: -1.017
local terms energy: -156.708445
where:
bonds (distance) C4'-P energy: -31.651
bonds (distance) P-C4' energy: -24.618
flat angles C4'-P-C4' energy: -40.828
flat angles P-C4'-P energy: -18.570
tors. eta vs tors. theta energy: -41.042
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: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -564.110226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.752573 (E_RNA)
where:
Base-Base interactions energy: -402.384
where: short stacking energy: -168.826
Base-Backbone interact. energy: -1.309
local terms energy: -161.059464
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -20.574
flat angles C4'-P-C4' energy: -39.664
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -50.504
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: 1, replica: 2
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -705.900671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.900671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.018389 (E_RNA)
where:
Base-Base interactions energy: -497.461
where: short stacking energy: -204.797
Base-Backbone interact. energy: -0.412
local terms energy: -208.146134
where:
bonds (distance) C4'-P energy: -43.296
bonds (distance) P-C4' energy: -36.487
flat angles C4'-P-C4' energy: -43.163
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -59.812
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: 2, replica: 9
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -688.542313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.542313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.774113 (E_RNA)
where:
Base-Base interactions energy: -482.488
where: short stacking energy: -186.106
Base-Backbone interact. energy: -1.819
local terms energy: -204.467413
where:
bonds (distance) C4'-P energy: -40.250
bonds (distance) P-C4' energy: -44.517
flat angles C4'-P-C4' energy: -39.535
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -60.676
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -679.560251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.560251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.988540 (E_RNA)
where:
Base-Base interactions energy: -467.366
where: short stacking energy: -191.427
Base-Backbone interact. energy: -0.594
local terms energy: -212.028048
where:
bonds (distance) C4'-P energy: -39.045
bonds (distance) P-C4' energy: -36.293
flat angles C4'-P-C4' energy: -41.374
flat angles P-C4'-P energy: -35.082
tors. eta vs tors. theta energy: -60.233
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -669.793849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.793849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.310768 (E_RNA)
where:
Base-Base interactions energy: -467.757
where: short stacking energy: -198.797
Base-Backbone interact. energy: -0.743
local terms energy: -201.810130
where:
bonds (distance) C4'-P energy: -37.938
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -47.929
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -58.610
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -637.298617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.298617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.665863 (E_RNA)
where:
Base-Base interactions energy: -446.631
where: short stacking energy: -187.671
Base-Backbone interact. energy: 0.193
local terms energy: -191.228122
where:
bonds (distance) C4'-P energy: -34.087
bonds (distance) P-C4' energy: -45.183
flat angles C4'-P-C4' energy: -36.712
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -54.460
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: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -638.020666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.774135 (E_RNA)
where:
Base-Base interactions energy: -447.338
where: short stacking energy: -184.200
Base-Backbone interact. energy: 2.999
local terms energy: -194.434431
where:
bonds (distance) C4'-P energy: -36.514
bonds (distance) P-C4' energy: -38.134
flat angles C4'-P-C4' energy: -37.412
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -52.898
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: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -624.709972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.452606 (E_RNA)
where:
Base-Base interactions energy: -431.082
where: short stacking energy: -167.973
Base-Backbone interact. energy: -0.391
local terms energy: -193.979704
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -43.822
flat angles C4'-P-C4' energy: -38.659
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -52.244
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: 3
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -618.437837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.437837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.660571 (E_RNA)
where:
Base-Base interactions energy: -439.217
where: short stacking energy: -180.772
Base-Backbone interact. energy: -1.095
local terms energy: -180.349063
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -34.097
flat angles C4'-P-C4' energy: -43.771
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -51.490
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -580.522627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.522627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.365512 (E_RNA)
where:
Base-Base interactions energy: -399.247
where: short stacking energy: -165.355
Base-Backbone interact. energy: -0.210
local terms energy: -181.908453
where:
bonds (distance) C4'-P energy: -37.705
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -40.523
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -51.497
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: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -546.112953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.112953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.832262 (E_RNA)
where:
Base-Base interactions energy: -390.682
where: short stacking energy: -146.582
Base-Backbone interact. energy: 1.524
local terms energy: -157.675077
where:
bonds (distance) C4'-P energy: -33.670
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -39.669
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -698.779995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.779995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.864615 (E_RNA)
where:
Base-Base interactions energy: -481.406
where: short stacking energy: -201.143
Base-Backbone interact. energy: -1.349
local terms energy: -217.109656
where:
bonds (distance) C4'-P energy: -37.365
bonds (distance) P-C4' energy: -47.322
flat angles C4'-P-C4' energy: -42.395
flat angles P-C4'-P energy: -32.355
tors. eta vs tors. theta energy: -57.672
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: 2, replica: 9
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -692.045618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.045618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.873425 (E_RNA)
where:
Base-Base interactions energy: -484.445
where: short stacking energy: -196.341
Base-Backbone interact. energy: 0.190
local terms energy: -208.618179
where:
bonds (distance) C4'-P energy: -42.702
bonds (distance) P-C4' energy: -41.647
flat angles C4'-P-C4' energy: -42.607
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -58.086
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: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -664.254179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.254179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.670549 (E_RNA)
where:
Base-Base interactions energy: -466.977
where: short stacking energy: -193.780
Base-Backbone interact. energy: -1.437
local terms energy: -196.256225
where:
bonds (distance) C4'-P energy: -38.500
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -41.969
flat angles P-C4'-P energy: -28.259
tors. eta vs tors. theta energy: -57.955
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -662.201114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.201114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.790012 (E_RNA)
where:
Base-Base interactions energy: -449.799
where: short stacking energy: -178.514
Base-Backbone interact. energy: -0.858
local terms energy: -212.133439
where:
bonds (distance) C4'-P energy: -42.515
bonds (distance) P-C4' energy: -45.782
flat angles C4'-P-C4' energy: -42.268
flat angles P-C4'-P energy: -29.278
tors. eta vs tors. theta energy: -52.290
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: 10
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -649.461087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.461087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.346507 (E_RNA)
where:
Base-Base interactions energy: -440.149
where: short stacking energy: -185.503
Base-Backbone interact. energy: -1.276
local terms energy: -208.921629
where:
bonds (distance) C4'-P energy: -38.193
bonds (distance) P-C4' energy: -35.949
flat angles C4'-P-C4' energy: -46.354
flat angles P-C4'-P energy: -35.550
tors. eta vs tors. theta energy: -52.875
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: 6, replica: 5
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -622.674463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.674463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.742333 (E_RNA)
where:
Base-Base interactions energy: -442.925
where: short stacking energy: -178.524
Base-Backbone interact. energy: -0.216
local terms energy: -180.601560
where:
bonds (distance) C4'-P energy: -29.960
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -30.323
tors. eta vs tors. theta energy: -52.513
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -609.522292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.522292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.551412 (E_RNA)
where:
Base-Base interactions energy: -423.569
where: short stacking energy: -179.243
Base-Backbone interact. energy: 0.887
local terms energy: -187.869465
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -36.389
flat angles C4'-P-C4' energy: -39.373
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -53.685
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: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -601.515392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.515392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.449549 (E_RNA)
where:
Base-Base interactions energy: -430.438
where: short stacking energy: -174.440
Base-Backbone interact. energy: 0.436
local terms energy: -172.447774
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -36.128
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -52.862
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: 6
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -549.361207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.361207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.937123 (E_RNA)
where:
Base-Base interactions energy: -390.559
where: short stacking energy: -156.474
Base-Backbone interact. energy: -0.369
local terms energy: -160.009012
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -44.310
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -534.014458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.014458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.911006 (E_RNA)
where:
Base-Base interactions energy: -379.337
where: short stacking energy: -139.280
Base-Backbone interact. energy: 0.219
local terms energy: -157.793635
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -34.764
flat angles C4'-P-C4' energy: -37.614
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -41.390
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -699.708119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.708119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.991988 (E_RNA)
where:
Base-Base interactions energy: -488.486
where: short stacking energy: -203.130
Base-Backbone interact. energy: -1.476
local terms energy: -210.030865
where:
bonds (distance) C4'-P energy: -35.869
bonds (distance) P-C4' energy: -40.908
flat angles C4'-P-C4' energy: -46.533
flat angles P-C4'-P energy: -27.619
tors. eta vs tors. theta energy: -59.102
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -675.394333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.394333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.193267 (E_RNA)
where:
Base-Base interactions energy: -463.676
where: short stacking energy: -183.481
Base-Backbone interact. energy: -0.593
local terms energy: -212.924794
where:
bonds (distance) C4'-P energy: -37.117
bonds (distance) P-C4' energy: -38.278
flat angles C4'-P-C4' energy: -48.379
flat angles P-C4'-P energy: -32.443
tors. eta vs tors. theta energy: -56.708
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -682.713628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.713628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.007253 (E_RNA)
where:
Base-Base interactions energy: -472.827
where: short stacking energy: -187.537
Base-Backbone interact. energy: -0.008
local terms energy: -210.171971
where:
bonds (distance) C4'-P energy: -34.442
bonds (distance) P-C4' energy: -41.268
flat angles C4'-P-C4' energy: -41.983
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -59.892
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: 10
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -659.261985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.261985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.141170 (E_RNA)
where:
Base-Base interactions energy: -475.429
where: short stacking energy: -191.485
Base-Backbone interact. energy: -0.287
local terms energy: -184.425154
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -39.211
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -31.142
tors. eta vs tors. theta energy: -52.765
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -624.045273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.045273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.783863 (E_RNA)
where:
Base-Base interactions energy: -439.328
where: short stacking energy: -177.038
Base-Backbone interact. energy: 0.219
local terms energy: -185.674358
where:
bonds (distance) C4'-P energy: -36.287
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -42.440
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -51.225
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -630.751488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.751488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.232621 (E_RNA)
where:
Base-Base interactions energy: -440.713
where: short stacking energy: -183.650
Base-Backbone interact. energy: 0.708
local terms energy: -192.227148
where:
bonds (distance) C4'-P energy: -33.960
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -41.736
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -57.957
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: 7, replica: 5
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -604.723551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.107808 (E_RNA)
where:
Base-Base interactions energy: -420.643
where: short stacking energy: -160.343
Base-Backbone interact. energy: -1.477
local terms energy: -182.988078
where:
bonds (distance) C4'-P energy: -35.286
bonds (distance) P-C4' energy: -37.672
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -51.698
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -565.502409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.502409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.907329 (E_RNA)
where:
Base-Base interactions energy: -390.977
where: short stacking energy: -151.633
Base-Backbone interact. energy: -1.600
local terms energy: -174.330512
where:
bonds (distance) C4'-P energy: -32.903
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -41.016
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -50.709
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: 1
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -597.250876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.250876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.674646 (E_RNA)
where:
Base-Base interactions energy: -413.135
where: short stacking energy: -174.114
Base-Backbone interact. energy: -0.065
local terms energy: -185.474510
where:
bonds (distance) C4'-P energy: -35.719
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -41.074
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -54.563
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -549.313336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.313336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.261032 (E_RNA)
where:
Base-Base interactions energy: -399.750
where: short stacking energy: -156.337
Base-Backbone interact. energy: -0.473
local terms energy: -151.038234
where:
bonds (distance) C4'-P energy: -32.863
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -43.243
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -709.125624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.125624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.730436 (E_RNA)
where:
Base-Base interactions energy: -488.751
where: short stacking energy: -206.085
Base-Backbone interact. energy: 0.631
local terms energy: -221.610571
where:
bonds (distance) C4'-P energy: -42.109
bonds (distance) P-C4' energy: -45.110
flat angles C4'-P-C4' energy: -43.481
flat angles P-C4'-P energy: -27.989
tors. eta vs tors. theta energy: -62.922
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -702.083863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.571951 (E_RNA)
where:
Base-Base interactions energy: -481.717
where: short stacking energy: -208.490
Base-Backbone interact. energy: 1.439
local terms energy: -222.293972
where:
bonds (distance) C4'-P energy: -41.755
bonds (distance) P-C4' energy: -42.386
flat angles C4'-P-C4' energy: -45.787
flat angles P-C4'-P energy: -30.675
tors. eta vs tors. theta energy: -61.691
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -668.878765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.878765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.942057 (E_RNA)
where:
Base-Base interactions energy: -467.399
where: short stacking energy: -192.215
Base-Backbone interact. energy: -0.876
local terms energy: -200.666989
where:
bonds (distance) C4'-P energy: -35.385
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -44.607
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -60.305
Dist. restrs. and SS energy: 0.063 (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: 10
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -658.204208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.879633 (E_RNA)
where:
Base-Base interactions energy: -448.177
where: short stacking energy: -188.048
Base-Backbone interact. energy: -1.116
local terms energy: -210.587086
where:
bonds (distance) C4'-P energy: -35.816
bonds (distance) P-C4' energy: -43.828
flat angles C4'-P-C4' energy: -43.816
flat angles P-C4'-P energy: -31.486
tors. eta vs tors. theta energy: -55.641
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -641.170418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.170418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.550522 (E_RNA)
where:
Base-Base interactions energy: -463.251
where: short stacking energy: -182.943
Base-Backbone interact. energy: -1.169
local terms energy: -178.130295
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -43.159
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -48.922
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -633.119249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.119249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.216836 (E_RNA)
where:
Base-Base interactions energy: -443.715
where: short stacking energy: -166.238
Base-Backbone interact. energy: -0.836
local terms energy: -189.666013
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -34.579
flat angles C4'-P-C4' energy: -40.852
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -56.605
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -615.137174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.137174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.822574 (E_RNA)
where:
Base-Base interactions energy: -435.828
where: short stacking energy: -174.218
Base-Backbone interact. energy: -0.267
local terms energy: -179.727143
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -43.029
flat angles P-C4'-P energy: -27.290
tors. eta vs tors. theta energy: -58.003
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -591.949876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.949876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.092477 (E_RNA)
where:
Base-Base interactions energy: -413.704
where: short stacking energy: -166.551
Base-Backbone interact. energy: -0.168
local terms energy: -178.219989
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -40.438
flat angles C4'-P-C4' energy: -39.500
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -50.958
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: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -597.947931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.947931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.613037 (E_RNA)
where:
Base-Base interactions energy: -436.141
where: short stacking energy: -172.973
Base-Backbone interact. energy: 2.238
local terms energy: -164.709395
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -33.844
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -52.401
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -589.068439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.757239 (E_RNA)
where:
Base-Base interactions energy: -415.616
where: short stacking energy: -177.043
Base-Backbone interact. energy: -0.408
local terms energy: -173.732564
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -38.942
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -57.354
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: 1, replica: 9
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -697.961264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.961264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.444629 (E_RNA)
where:
Base-Base interactions energy: -488.204
where: short stacking energy: -208.273
Base-Backbone interact. energy: -1.832
local terms energy: -208.408083
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -49.482
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -64.221
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -701.513191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.513191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.455368 (E_RNA)
where:
Base-Base interactions energy: -485.034
where: short stacking energy: -206.233
Base-Backbone interact. energy: 0.690
local terms energy: -218.111468
where:
bonds (distance) C4'-P energy: -40.217
bonds (distance) P-C4' energy: -41.947
flat angles C4'-P-C4' energy: -45.005
flat angles P-C4'-P energy: -33.892
tors. eta vs tors. theta energy: -57.050
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -660.514342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.514342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.934920 (E_RNA)
where:
Base-Base interactions energy: -459.820
where: short stacking energy: -198.690
Base-Backbone interact. energy: -0.035
local terms energy: -201.080248
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -39.586
flat angles C4'-P-C4' energy: -40.739
flat angles P-C4'-P energy: -29.645
tors. eta vs tors. theta energy: -61.155
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: 4, replica: 10
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -657.648901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.648901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.071349 (E_RNA)
where:
Base-Base interactions energy: -459.667
where: short stacking energy: -171.995
Base-Backbone interact. energy: -0.396
local terms energy: -198.008278
where:
bonds (distance) C4'-P energy: -35.161
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -42.705
flat angles P-C4'-P energy: -33.356
tors. eta vs tors. theta energy: -52.046
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: 5, replica: 7
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -641.993435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.993435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.189228 (E_RNA)
where:
Base-Base interactions energy: -436.471
where: short stacking energy: -180.686
Base-Backbone interact. energy: -0.867
local terms energy: -205.851369
where:
bonds (distance) C4'-P energy: -33.357
bonds (distance) P-C4' energy: -43.796
flat angles C4'-P-C4' energy: -42.323
flat angles P-C4'-P energy: -30.823
tors. eta vs tors. theta energy: -55.552
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -629.490379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.490379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.346539 (E_RNA)
where:
Base-Base interactions energy: -443.325
where: short stacking energy: -175.067
Base-Backbone interact. energy: -0.523
local terms energy: -186.498564
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -35.100
flat angles C4'-P-C4' energy: -40.269
flat angles P-C4'-P energy: -30.436
tors. eta vs tors. theta energy: -49.758
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: 7, replica: 3
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -632.945806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.701408 (E_RNA)
where:
Base-Base interactions energy: -437.464
where: short stacking energy: -181.229
Base-Backbone interact. energy: -0.789
local terms energy: -195.447606
where:
bonds (distance) C4'-P energy: -39.560
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -37.489
flat angles P-C4'-P energy: -33.257
tors. eta vs tors. theta energy: -53.636
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -595.145289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.145289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.609430 (E_RNA)
where:
Base-Base interactions energy: -446.605
where: short stacking energy: -167.109
Base-Backbone interact. energy: 0.795
local terms energy: -149.798821
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -29.230
flat angles P-C4'-P energy: -27.572
tors. eta vs tors. theta energy: -48.639
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: 6
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -572.281321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.436373 (E_RNA)
where:
Base-Base interactions energy: -398.373
where: short stacking energy: -162.858
Base-Backbone interact. energy: -0.504
local terms energy: -174.559250
where:
bonds (distance) C4'-P energy: -41.527
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -42.904
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: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -572.177199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.683052 (E_RNA)
where:
Base-Base interactions energy: -397.938
where: short stacking energy: -147.038
Base-Backbone interact. energy: -0.680
local terms energy: -174.064571
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -28.612
tors. eta vs tors. theta energy: -48.343
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: 1, replica: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -703.028109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.028109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.421988 (E_RNA)
where:
Base-Base interactions energy: -484.371
where: short stacking energy: -204.486
Base-Backbone interact. energy: -1.419
local terms energy: -217.632633
where:
bonds (distance) C4'-P energy: -36.971
bonds (distance) P-C4' energy: -37.863
flat angles C4'-P-C4' energy: -45.691
flat angles P-C4'-P energy: -28.935
tors. eta vs tors. theta energy: -68.172
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -683.030188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.030188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.500199 (E_RNA)
where:
Base-Base interactions energy: -463.535
where: short stacking energy: -184.904
Base-Backbone interact. energy: 0.009
local terms energy: -219.973810
where:
bonds (distance) C4'-P energy: -36.779
bonds (distance) P-C4' energy: -45.720
flat angles C4'-P-C4' energy: -43.412
flat angles P-C4'-P energy: -32.888
tors. eta vs tors. theta energy: -61.175
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -669.839999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.394462 (E_RNA)
where:
Base-Base interactions energy: -468.989
where: short stacking energy: -187.359
Base-Backbone interact. energy: -0.782
local terms energy: -200.622841
where:
bonds (distance) C4'-P energy: -38.469
bonds (distance) P-C4' energy: -34.782
flat angles C4'-P-C4' energy: -43.462
flat angles P-C4'-P energy: -24.421
tors. eta vs tors. theta energy: -59.489
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -660.709809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.577502 (E_RNA)
where:
Base-Base interactions energy: -455.867
where: short stacking energy: -186.211
Base-Backbone interact. energy: -1.241
local terms energy: -204.469091
where:
bonds (distance) C4'-P energy: -35.479
bonds (distance) P-C4' energy: -38.351
flat angles C4'-P-C4' energy: -40.423
flat angles P-C4'-P energy: -31.880
tors. eta vs tors. theta energy: -58.336
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -637.021063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.021063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.502328 (E_RNA)
where:
Base-Base interactions energy: -443.264
where: short stacking energy: -172.744
Base-Backbone interact. energy: 0.240
local terms energy: -195.478049
where:
bonds (distance) C4'-P energy: -36.566
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -40.823
flat angles P-C4'-P energy: -29.481
tors. eta vs tors. theta energy: -53.407
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: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -624.466180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.466180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.259685 (E_RNA)
where:
Base-Base interactions energy: -440.370
where: short stacking energy: -179.097
Base-Backbone interact. energy: -0.145
local terms energy: -184.744939
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -41.756
flat angles P-C4'-P energy: -28.492
tors. eta vs tors. theta energy: -52.723
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -637.791126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.791126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.943620 (E_RNA)
where:
Base-Base interactions energy: -442.695
where: short stacking energy: -171.577
Base-Backbone interact. energy: -1.358
local terms energy: -194.890665
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -38.107
flat angles C4'-P-C4' energy: -44.356
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -50.547
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: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -594.783068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.188087 (E_RNA)
where:
Base-Base interactions energy: -418.645
where: short stacking energy: -163.562
Base-Backbone interact. energy: -0.929
local terms energy: -175.613794
where:
bonds (distance) C4'-P energy: -33.666
bonds (distance) P-C4' energy: -38.575
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -49.549
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: 4
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -574.759185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.759185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.274255 (E_RNA)
where:
Base-Base interactions energy: -410.605
where: short stacking energy: -158.355
Base-Backbone interact. energy: -0.953
local terms energy: -163.717165
where:
bonds (distance) C4'-P energy: -41.429
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -38.477
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -40.989
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: 6
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -563.823034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.823034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.243087 (E_RNA)
where:
Base-Base interactions energy: -388.403
where: short stacking energy: -153.355
Base-Backbone interact. energy: -0.390
local terms energy: -176.450179
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -41.676
flat angles C4'-P-C4' energy: -36.218
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -42.294
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -701.452493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.452493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.102931 (E_RNA)
where:
Base-Base interactions energy: -468.277
where: short stacking energy: -187.657
Base-Backbone interact. energy: -1.154
local terms energy: -232.672549
where:
bonds (distance) C4'-P energy: -43.558
bonds (distance) P-C4' energy: -41.415
flat angles C4'-P-C4' energy: -48.924
flat angles P-C4'-P energy: -36.572
tors. eta vs tors. theta energy: -62.203
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -692.935910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.935910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.163958 (E_RNA)
where:
Base-Base interactions energy: -488.952
where: short stacking energy: -200.844
Base-Backbone interact. energy: -0.279
local terms energy: -203.932872
where:
bonds (distance) C4'-P energy: -40.335
bonds (distance) P-C4' energy: -35.052
flat angles C4'-P-C4' energy: -48.465
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -54.158
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: 8
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -679.428888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.755990 (E_RNA)
where:
Base-Base interactions energy: -452.917
where: short stacking energy: -190.253
Base-Backbone interact. energy: 1.737
local terms energy: -228.575858
where:
bonds (distance) C4'-P energy: -44.654
bonds (distance) P-C4' energy: -44.799
flat angles C4'-P-C4' energy: -44.165
flat angles P-C4'-P energy: -35.747
tors. eta vs tors. theta energy: -59.211
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -674.871055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.871055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.210622 (E_RNA)
where:
Base-Base interactions energy: -462.750
where: short stacking energy: -190.704
Base-Backbone interact. energy: -0.185
local terms energy: -212.276016
where:
bonds (distance) C4'-P energy: -40.212
bonds (distance) P-C4' energy: -42.370
flat angles C4'-P-C4' energy: -44.056
flat angles P-C4'-P energy: -31.026
tors. eta vs tors. theta energy: -54.612
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: 429
Temperature: 1.100000
Total energy: -626.720448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.720448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.887473 (E_RNA)
where:
Base-Base interactions energy: -442.036
where: short stacking energy: -179.832
Base-Backbone interact. energy: 4.714
local terms energy: -191.565450
where:
bonds (distance) C4'-P energy: -38.612
bonds (distance) P-C4' energy: -38.162
flat angles C4'-P-C4' energy: -39.762
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -52.064
Dist. restrs. and SS energy: 2.167 (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: 3
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -604.155581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.155581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.459254 (E_RNA)
where:
Base-Base interactions energy: -412.635
where: short stacking energy: -159.266
Base-Backbone interact. energy: -0.135
local terms energy: -193.689525
where:
bonds (distance) C4'-P energy: -33.531
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -41.554
flat angles P-C4'-P energy: -28.641
tors. eta vs tors. theta energy: -54.295
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: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -576.808157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.462114 (E_RNA)
where:
Base-Base interactions energy: -416.505
where: short stacking energy: -161.599
Base-Backbone interact. energy: 1.981
local terms energy: -166.938874
where:
bonds (distance) C4'-P energy: -32.309
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -37.466
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -600.094861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.094861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.727363 (E_RNA)
where:
Base-Base interactions energy: -425.639
where: short stacking energy: -168.877
Base-Backbone interact. energy: -0.260
local terms energy: -174.828972
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -36.072
flat angles C4'-P-C4' energy: -35.289
flat angles P-C4'-P energy: -27.813
tors. eta vs tors. theta energy: -50.277
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: 9, replica: 4
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -591.190418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.190418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.248883 (E_RNA)
where:
Base-Base interactions energy: -414.489
where: short stacking energy: -168.869
Base-Backbone interact. energy: 0.090
local terms energy: -177.850091
where:
bonds (distance) C4'-P energy: -32.479
bonds (distance) P-C4' energy: -33.706
flat angles C4'-P-C4' energy: -39.163
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -55.173
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: 10, replica: 6
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -542.642279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.875260 (E_RNA)
where:
Base-Base interactions energy: -385.876
where: short stacking energy: -154.936
Base-Backbone interact. energy: -0.126
local terms energy: -158.873171
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -37.902
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -42.017
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -704.274535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.274535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.572948 (E_RNA)
where:
Base-Base interactions energy: -495.954
where: short stacking energy: -200.635
Base-Backbone interact. energy: 1.147
local terms energy: -209.765686
where:
bonds (distance) C4'-P energy: -34.327
bonds (distance) P-C4' energy: -42.651
flat angles C4'-P-C4' energy: -44.131
flat angles P-C4'-P energy: -28.546
tors. eta vs tors. theta energy: -60.112
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -696.482679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.482679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.057093 (E_RNA)
where:
Base-Base interactions energy: -473.808
where: short stacking energy: -196.113
Base-Backbone interact. energy: -0.521
local terms energy: -222.727937
where:
bonds (distance) C4'-P energy: -36.446
bonds (distance) P-C4' energy: -45.703
flat angles C4'-P-C4' energy: -46.715
flat angles P-C4'-P energy: -32.015
tors. eta vs tors. theta energy: -61.849
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -677.338047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.338047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.342577 (E_RNA)
where:
Base-Base interactions energy: -467.413
where: short stacking energy: -187.314
Base-Backbone interact. energy: -0.409
local terms energy: -210.520488
where:
bonds (distance) C4'-P energy: -37.088
bonds (distance) P-C4' energy: -37.984
flat angles C4'-P-C4' energy: -44.949
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -62.957
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: 4, replica: 8
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -656.238135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.238135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.505637 (E_RNA)
where:
Base-Base interactions energy: -457.162
where: short stacking energy: -183.478
Base-Backbone interact. energy: -0.139
local terms energy: -199.205162
where:
bonds (distance) C4'-P energy: -40.797
bonds (distance) P-C4' energy: -34.948
flat angles C4'-P-C4' energy: -40.217
flat angles P-C4'-P energy: -30.172
tors. eta vs tors. theta energy: -53.071
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: 5, replica: 7
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -638.002798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.002798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.543541 (E_RNA)
where:
Base-Base interactions energy: -455.242
where: short stacking energy: -172.805
Base-Backbone interact. energy: -0.754
local terms energy: -182.547388
where:
bonds (distance) C4'-P energy: -31.854
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -42.767
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -48.483
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: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -598.382112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.382112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.355551 (E_RNA)
where:
Base-Base interactions energy: -409.894
where: short stacking energy: -167.948
Base-Backbone interact. energy: 2.184
local terms energy: -191.645915
where:
bonds (distance) C4'-P energy: -42.547
bonds (distance) P-C4' energy: -33.614
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -28.634
tors. eta vs tors. theta energy: -51.745
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: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -608.015995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.032198 (E_RNA)
where:
Base-Base interactions energy: -429.785
where: short stacking energy: -174.257
Base-Backbone interact. energy: -0.405
local terms energy: -178.841869
where:
bonds (distance) C4'-P energy: -42.328
bonds (distance) P-C4' energy: -33.508
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -44.065
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: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -569.842421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.842421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.929432 (E_RNA)
where:
Base-Base interactions energy: -397.120
where: short stacking energy: -150.178
Base-Backbone interact. energy: -0.736
local terms energy: -173.073540
where:
bonds (distance) C4'-P energy: -33.083
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -47.417
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: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -588.674293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.138483 (E_RNA)
where:
Base-Base interactions energy: -409.154
where: short stacking energy: -161.957
Base-Backbone interact. energy: -0.021
local terms energy: -181.963515
where:
bonds (distance) C4'-P energy: -37.719
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -51.344
Dist. restrs. and SS energy: 2.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -576.335310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.335310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.128396 (E_RNA)
where:
Base-Base interactions energy: -415.753
where: short stacking energy: -171.671
Base-Backbone interact. energy: -1.260
local terms energy: -160.115767
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -35.119
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -49.066
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -692.646667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.646667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.968272 (E_RNA)
where:
Base-Base interactions energy: -477.908
where: short stacking energy: -194.043
Base-Backbone interact. energy: -0.765
local terms energy: -214.295405
where:
bonds (distance) C4'-P energy: -40.224
bonds (distance) P-C4' energy: -39.851
flat angles C4'-P-C4' energy: -44.026
flat angles P-C4'-P energy: -29.586
tors. eta vs tors. theta energy: -60.609
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: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -697.505464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.505464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.081950 (E_RNA)
where:
Base-Base interactions energy: -481.054
where: short stacking energy: -187.480
Base-Backbone interact. energy: 1.880
local terms energy: -218.908305
where:
bonds (distance) C4'-P energy: -44.257
bonds (distance) P-C4' energy: -43.516
flat angles C4'-P-C4' energy: -43.481
flat angles P-C4'-P energy: -27.745
tors. eta vs tors. theta energy: -59.909
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -672.559889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.559889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.959095 (E_RNA)
where:
Base-Base interactions energy: -456.640
where: short stacking energy: -192.860
Base-Backbone interact. energy: -0.696
local terms energy: -215.623128
where:
bonds (distance) C4'-P energy: -43.548
bonds (distance) P-C4' energy: -37.827
flat angles C4'-P-C4' energy: -42.873
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -59.923
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: 4, replica: 7
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -655.131808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.131808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.391952 (E_RNA)
where:
Base-Base interactions energy: -454.051
where: short stacking energy: -195.361
Base-Backbone interact. energy: -1.078
local terms energy: -200.262998
where:
bonds (distance) C4'-P energy: -31.584
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -47.713
flat angles P-C4'-P energy: -29.334
tors. eta vs tors. theta energy: -55.103
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: 8
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -654.351934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.351934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.839669 (E_RNA)
where:
Base-Base interactions energy: -451.964
where: short stacking energy: -190.112
Base-Backbone interact. energy: -0.990
local terms energy: -201.885312
where:
bonds (distance) C4'-P energy: -35.263
bonds (distance) P-C4' energy: -37.455
flat angles C4'-P-C4' energy: -39.209
flat angles P-C4'-P energy: -32.925
tors. eta vs tors. theta energy: -57.033
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -643.364184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.364184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.024816 (E_RNA)
where:
Base-Base interactions energy: -456.867
where: short stacking energy: -185.661
Base-Backbone interact. energy: -0.271
local terms energy: -186.887174
where:
bonds (distance) C4'-P energy: -35.398
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -29.517
tors. eta vs tors. theta energy: -55.597
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: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -612.079590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.079590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.232857 (E_RNA)
where:
Base-Base interactions energy: -427.204
where: short stacking energy: -173.325
Base-Backbone interact. energy: -0.504
local terms energy: -185.525045
where:
bonds (distance) C4'-P energy: -37.190
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -35.893
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -53.910
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: 8, replica: 6
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -625.609845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.609845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.266099 (E_RNA)
where:
Base-Base interactions energy: -434.672
where: short stacking energy: -194.173
Base-Backbone interact. energy: -0.663
local terms energy: -190.930435
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -38.786
flat angles C4'-P-C4' energy: -39.522
flat angles P-C4'-P energy: -28.557
tors. eta vs tors. theta energy: -56.945
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: 5
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -590.197317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.603764 (E_RNA)
where:
Base-Base interactions energy: -414.204
where: short stacking energy: -173.642
Base-Backbone interact. energy: 0.530
local terms energy: -176.930128
where:
bonds (distance) C4'-P energy: -35.795
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -40.350
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -48.149
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: 10, replica: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -568.132301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.132301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.059789 (E_RNA)
where:
Base-Base interactions energy: -394.897
where: short stacking energy: -145.241
Base-Backbone interact. energy: -0.778
local terms energy: -173.384164
where:
bonds (distance) C4'-P energy: -30.525
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -39.895
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -47.397
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: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -708.272124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.272124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.991168 (E_RNA)
where:
Base-Base interactions energy: -497.485
where: short stacking energy: -193.328
Base-Backbone interact. energy: -0.810
local terms energy: -210.696364
where:
bonds (distance) C4'-P energy: -39.805
bonds (distance) P-C4' energy: -38.824
flat angles C4'-P-C4' energy: -43.091
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -62.700
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: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -684.369900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.369900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.986420 (E_RNA)
where:
Base-Base interactions energy: -471.000
where: short stacking energy: -192.461
Base-Backbone interact. energy: 0.081
local terms energy: -214.066761
where:
bonds (distance) C4'-P energy: -43.864
bonds (distance) P-C4' energy: -40.098
flat angles C4'-P-C4' energy: -40.689
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -64.344
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -678.547122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.828711 (E_RNA)
where:
Base-Base interactions energy: -472.782
where: short stacking energy: -192.368
Base-Backbone interact. energy: -1.189
local terms energy: -204.857123
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -42.556
flat angles C4'-P-C4' energy: -42.679
flat angles P-C4'-P energy: -28.660
tors. eta vs tors. theta energy: -57.454
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -652.781746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.518136 (E_RNA)
where:
Base-Base interactions energy: -468.320
where: short stacking energy: -187.598
Base-Backbone interact. energy: -0.282
local terms energy: -184.916320
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -33.660
flat angles C4'-P-C4' energy: -39.225
flat angles P-C4'-P energy: -28.761
tors. eta vs tors. theta energy: -54.799
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -656.931287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.931287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.293054 (E_RNA)
where:
Base-Base interactions energy: -464.941
where: short stacking energy: -184.438
Base-Backbone interact. energy: -1.154
local terms energy: -191.198461
where:
bonds (distance) C4'-P energy: -38.377
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -43.023
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -54.988
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -650.260062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.260062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.075159 (E_RNA)
where:
Base-Base interactions energy: -450.298
where: short stacking energy: -174.743
Base-Backbone interact. energy: -0.084
local terms energy: -200.692620
where:
bonds (distance) C4'-P energy: -40.788
bonds (distance) P-C4' energy: -38.575
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -31.256
tors. eta vs tors. theta energy: -55.737
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -615.307531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.307531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.694004 (E_RNA)
where:
Base-Base interactions energy: -431.573
where: short stacking energy: -173.759
Base-Backbone interact. energy: -0.457
local terms energy: -185.663297
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -38.095
flat angles C4'-P-C4' energy: -37.032
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -55.623
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -617.626041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.626041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.387911 (E_RNA)
where:
Base-Base interactions energy: -431.686
where: short stacking energy: -181.682
Base-Backbone interact. energy: 0.011
local terms energy: -186.712979
where:
bonds (distance) C4'-P energy: -40.338
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -54.156
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -576.641241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.641241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.692900 (E_RNA)
where:
Base-Base interactions energy: -394.102
where: short stacking energy: -156.734
Base-Backbone interact. energy: -0.559
local terms energy: -183.032425
where:
bonds (distance) C4'-P energy: -35.380
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -33.483
tors. eta vs tors. theta energy: -47.637
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: 5
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -564.527281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.527281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.438182 (E_RNA)
where:
Base-Base interactions energy: -397.256
where: short stacking energy: -157.844
Base-Backbone interact. energy: -0.228
local terms energy: -167.954064
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -39.685
flat angles P-C4'-P energy: -29.303
tors. eta vs tors. theta energy: -47.263
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: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -726.393687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.393687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.661908 (E_RNA)
where:
Base-Base interactions energy: -503.122
where: short stacking energy: -196.493
Base-Backbone interact. energy: -0.930
local terms energy: -222.609986
where:
bonds (distance) C4'-P energy: -41.589
bonds (distance) P-C4' energy: -42.765
flat angles C4'-P-C4' energy: -47.743
flat angles P-C4'-P energy: -30.962
tors. eta vs tors. theta energy: -59.550
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -700.233720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.801231 (E_RNA)
where:
Base-Base interactions energy: -501.396
where: short stacking energy: -196.677
Base-Backbone interact. energy: -0.474
local terms energy: -198.931189
where:
bonds (distance) C4'-P energy: -35.410
bonds (distance) P-C4' energy: -40.639
flat angles C4'-P-C4' energy: -42.502
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -54.647
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: 7
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -684.329099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.419113 (E_RNA)
where:
Base-Base interactions energy: -482.736
where: short stacking energy: -188.702
Base-Backbone interact. energy: -0.337
local terms energy: -202.346296
where:
bonds (distance) C4'-P energy: -40.403
bonds (distance) P-C4' energy: -36.886
flat angles C4'-P-C4' energy: -39.595
flat angles P-C4'-P energy: -28.100
tors. eta vs tors. theta energy: -57.361
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: 4, replica: 1
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -666.514172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.514172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.132718 (E_RNA)
where:
Base-Base interactions energy: -472.041
where: short stacking energy: -183.835
Base-Backbone interact. energy: 1.549
local terms energy: -196.640935
where:
bonds (distance) C4'-P energy: -36.451
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -46.158
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -52.190
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -655.598314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.412174 (E_RNA)
where:
Base-Base interactions energy: -463.708
where: short stacking energy: -189.152
Base-Backbone interact. energy: -0.387
local terms energy: -192.316590
where:
bonds (distance) C4'-P energy: -37.289
bonds (distance) P-C4' energy: -37.609
flat angles C4'-P-C4' energy: -39.089
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -54.900
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -634.574797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.574797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.566767 (E_RNA)
where:
Base-Base interactions energy: -438.657
where: short stacking energy: -187.909
Base-Backbone interact. energy: -0.130
local terms energy: -196.779905
where:
bonds (distance) C4'-P energy: -33.305
bonds (distance) P-C4' energy: -33.916
flat angles C4'-P-C4' energy: -40.650
flat angles P-C4'-P energy: -30.794
tors. eta vs tors. theta energy: -58.115
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: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -621.738295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.031265 (E_RNA)
where:
Base-Base interactions energy: -433.968
where: short stacking energy: -183.059
Base-Backbone interact. energy: 0.181
local terms energy: -188.244870
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -36.712
tors. eta vs tors. theta energy: -56.102
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: 8, replica: 4
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -601.119919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.119919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.480406 (E_RNA)
where:
Base-Base interactions energy: -421.000
where: short stacking energy: -175.157
Base-Backbone interact. energy: -0.729
local terms energy: -179.751645
where:
bonds (distance) C4'-P energy: -31.809
bonds (distance) P-C4' energy: -30.082
flat angles C4'-P-C4' energy: -38.768
flat angles P-C4'-P energy: -30.464
tors. eta vs tors. theta energy: -48.629
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: 3
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -582.837863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.837863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.738892 (E_RNA)
where:
Base-Base interactions energy: -409.877
where: short stacking energy: -160.524
Base-Backbone interact. energy: 0.147
local terms energy: -174.008702
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -32.835
flat angles C4'-P-C4' energy: -38.617
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -49.955
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: 5
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -560.306738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.306738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.179164 (E_RNA)
where:
Base-Base interactions energy: -385.930
where: short stacking energy: -143.300
Base-Backbone interact. energy: -0.906
local terms energy: -174.342605
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -36.879
flat angles C4'-P-C4' energy: -38.948
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -45.983
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: 1, replica: 2
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -715.238790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.238790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.506835 (E_RNA)
where:
Base-Base interactions energy: -486.371
where: short stacking energy: -194.871
Base-Backbone interact. energy: -0.897
local terms energy: -228.239014
where:
bonds (distance) C4'-P energy: -35.943
bonds (distance) P-C4' energy: -46.255
flat angles C4'-P-C4' energy: -51.142
flat angles P-C4'-P energy: -37.085
tors. eta vs tors. theta energy: -57.815
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -699.206522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.206522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.522180 (E_RNA)
where:
Base-Base interactions energy: -498.033
where: short stacking energy: -183.807
Base-Backbone interact. energy: -0.398
local terms energy: -201.091205
where:
bonds (distance) C4'-P energy: -44.583
bonds (distance) P-C4' energy: -35.211
flat angles C4'-P-C4' energy: -39.053
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -56.412
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: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -686.065827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.044302 (E_RNA)
where:
Base-Base interactions energy: -486.375
where: short stacking energy: -181.983
Base-Backbone interact. energy: -0.843
local terms energy: -199.826263
where:
bonds (distance) C4'-P energy: -35.431
bonds (distance) P-C4' energy: -36.913
flat angles C4'-P-C4' energy: -44.952
flat angles P-C4'-P energy: -28.877
tors. eta vs tors. theta energy: -53.653
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: 4, replica: 1
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -653.484578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.967844 (E_RNA)
where:
Base-Base interactions energy: -449.407
where: short stacking energy: -188.760
Base-Backbone interact. energy: -0.149
local terms energy: -204.411525
where:
bonds (distance) C4'-P energy: -37.668
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -45.036
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -63.128
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: 6
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -656.571471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.897002 (E_RNA)
where:
Base-Base interactions energy: -454.186
where: short stacking energy: -176.109
Base-Backbone interact. energy: -0.244
local terms energy: -202.467430
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -46.271
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -31.878
tors. eta vs tors. theta energy: -58.257
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -645.749497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.749497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.788442 (E_RNA)
where:
Base-Base interactions energy: -447.511
where: short stacking energy: -185.427
Base-Backbone interact. energy: -0.301
local terms energy: -198.975915
where:
bonds (distance) C4'-P energy: -39.259
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -43.287
flat angles P-C4'-P energy: -27.722
tors. eta vs tors. theta energy: -56.177
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: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -613.112265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.112265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.418292 (E_RNA)
where:
Base-Base interactions energy: -423.339
where: short stacking energy: -175.013
Base-Backbone interact. energy: 0.847
local terms energy: -190.925874
where:
bonds (distance) C4'-P energy: -36.813
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -27.550
tors. eta vs tors. theta energy: -55.145
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: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -601.074819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.074819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.807259 (E_RNA)
where:
Base-Base interactions energy: -418.828
where: short stacking energy: -178.359
Base-Backbone interact. energy: -1.300
local terms energy: -181.679088
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -40.552
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -56.176
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: 5
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -572.514544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.514544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.521699 (E_RNA)
where:
Base-Base interactions energy: -384.197
where: short stacking energy: -156.174
Base-Backbone interact. energy: -1.499
local terms energy: -187.824761
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -39.615
flat angles C4'-P-C4' energy: -38.402
flat angles P-C4'-P energy: -29.485
tors. eta vs tors. theta energy: -50.451
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -544.414395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.030083 (E_RNA)
where:
Base-Base interactions energy: -378.516
where: short stacking energy: -156.515
Base-Backbone interact. energy: -0.422
local terms energy: -166.091609
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -38.990
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -41.818
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: 2
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -714.250444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.250444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.444423 (E_RNA)
where:
Base-Base interactions energy: -493.804
where: short stacking energy: -206.505
Base-Backbone interact. energy: -1.329
local terms energy: -219.310798
where:
bonds (distance) C4'-P energy: -43.222
bonds (distance) P-C4' energy: -43.591
flat angles C4'-P-C4' energy: -45.955
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -59.461
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -695.844292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.322359 (E_RNA)
where:
Base-Base interactions energy: -481.773
where: short stacking energy: -200.823
Base-Backbone interact. energy: -0.496
local terms energy: -214.052695
where:
bonds (distance) C4'-P energy: -35.625
bonds (distance) P-C4' energy: -39.901
flat angles C4'-P-C4' energy: -48.630
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -59.886
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: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -670.272589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.272589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.845443 (E_RNA)
where:
Base-Base interactions energy: -470.741
where: short stacking energy: -179.344
Base-Backbone interact. energy: -1.021
local terms energy: -199.083934
where:
bonds (distance) C4'-P energy: -35.133
bonds (distance) P-C4' energy: -49.048
flat angles C4'-P-C4' energy: -36.366
flat angles P-C4'-P energy: -28.786
tors. eta vs tors. theta energy: -49.751
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -663.825976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.825976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.993783 (E_RNA)
where:
Base-Base interactions energy: -452.033
where: short stacking energy: -183.637
Base-Backbone interact. energy: -0.205
local terms energy: -211.756450
where:
bonds (distance) C4'-P energy: -36.444
bonds (distance) P-C4' energy: -44.722
flat angles C4'-P-C4' energy: -44.308
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -60.912
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -650.124735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.124735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.954632 (E_RNA)
where:
Base-Base interactions energy: -460.173
where: short stacking energy: -181.438
Base-Backbone interact. energy: -0.700
local terms energy: -190.081478
where:
bonds (distance) C4'-P energy: -34.981
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -39.650
flat angles P-C4'-P energy: -27.350
tors. eta vs tors. theta energy: -55.854
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -637.044175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.044175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.636530 (E_RNA)
where:
Base-Base interactions energy: -440.463
where: short stacking energy: -176.150
Base-Backbone interact. energy: -0.296
local terms energy: -196.876826
where:
bonds (distance) C4'-P energy: -39.011
bonds (distance) P-C4' energy: -35.249
flat angles C4'-P-C4' energy: -39.490
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: -56.661
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -620.524426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.524426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.468917 (E_RNA)
where:
Base-Base interactions energy: -439.047
where: short stacking energy: -175.772
Base-Backbone interact. energy: 0.601
local terms energy: -183.022322
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -38.719
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -31.131
tors. eta vs tors. theta energy: -51.188
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -628.707102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.707102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.053293 (E_RNA)
where:
Base-Base interactions energy: -447.474
where: short stacking energy: -178.839
Base-Backbone interact. energy: -0.638
local terms energy: -180.941217
where:
bonds (distance) C4'-P energy: -39.897
bonds (distance) P-C4' energy: -34.126
flat angles C4'-P-C4' energy: -37.882
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: -52.117
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: 9, replica: 5
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -570.382369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.382369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.120447 (E_RNA)
where:
Base-Base interactions energy: -405.209
where: short stacking energy: -151.859
Base-Backbone interact. energy: -0.100
local terms energy: -165.811775
where:
bonds (distance) C4'-P energy: -32.232
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -45.835
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: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -533.795037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.795037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.172064 (E_RNA)
where:
Base-Base interactions energy: -369.318
where: short stacking energy: -139.457
Base-Backbone interact. energy: -0.643
local terms energy: -165.211137
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -40.769
flat angles C4'-P-C4' energy: -35.612
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -41.007
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -694.906064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.906064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.286718 (E_RNA)
where:
Base-Base interactions energy: -491.085
where: short stacking energy: -203.167
Base-Backbone interact. energy: 4.154
local terms energy: -208.355474
where:
bonds (distance) C4'-P energy: -38.622
bonds (distance) P-C4' energy: -36.803
flat angles C4'-P-C4' energy: -44.073
flat angles P-C4'-P energy: -30.994
tors. eta vs tors. theta energy: -57.863
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: 2, replica: 2
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -696.965804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.965804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.052101 (E_RNA)
where:
Base-Base interactions energy: -488.154
where: short stacking energy: -196.094
Base-Backbone interact. energy: -0.158
local terms energy: -208.740331
where:
bonds (distance) C4'-P energy: -43.710
bonds (distance) P-C4' energy: -40.659
flat angles C4'-P-C4' energy: -46.077
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -57.982
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: 3, replica: 9
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -669.070867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.070867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.504744 (E_RNA)
where:
Base-Base interactions energy: -469.891
where: short stacking energy: -195.280
Base-Backbone interact. energy: -0.689
local terms energy: -198.924984
where:
bonds (distance) C4'-P energy: -37.855
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -40.987
flat angles P-C4'-P energy: -29.035
tors. eta vs tors. theta energy: -58.002
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: 6
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -654.194656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.194656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.864315 (E_RNA)
where:
Base-Base interactions energy: -442.040
where: short stacking energy: -190.721
Base-Backbone interact. energy: -0.233
local terms energy: -212.591350
where:
bonds (distance) C4'-P energy: -38.718
bonds (distance) P-C4' energy: -40.518
flat angles C4'-P-C4' energy: -49.183
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -60.791
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: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -649.188732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.188732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.506396 (E_RNA)
where:
Base-Base interactions energy: -449.300
where: short stacking energy: -183.072
Base-Backbone interact. energy: -1.376
local terms energy: -198.830195
where:
bonds (distance) C4'-P energy: -41.790
bonds (distance) P-C4' energy: -33.295
flat angles C4'-P-C4' energy: -42.485
flat angles P-C4'-P energy: -25.479
tors. eta vs tors. theta energy: -55.781
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: 1
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -636.826927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.826927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.734756 (E_RNA)
where:
Base-Base interactions energy: -431.220
where: short stacking energy: -165.751
Base-Backbone interact. energy: 0.354
local terms energy: -206.868687
where:
bonds (distance) C4'-P energy: -42.629
bonds (distance) P-C4' energy: -38.555
flat angles C4'-P-C4' energy: -45.860
flat angles P-C4'-P energy: -27.011
tors. eta vs tors. theta energy: -52.815
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: 436
Temperature: 1.200000
Total energy: -611.937081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.937081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.677147 (E_RNA)
where:
Base-Base interactions energy: -429.788
where: short stacking energy: -186.639
Base-Backbone interact. energy: -0.651
local terms energy: -182.237928
where:
bonds (distance) C4'-P energy: -33.666
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -40.954
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -54.311
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: 436
Temperature: 1.250000
Total energy: -570.101133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.101133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.678917 (E_RNA)
where:
Base-Base interactions energy: -390.743
where: short stacking energy: -156.837
Base-Backbone interact. energy: -0.458
local terms energy: -179.478248
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -40.221
flat angles C4'-P-C4' energy: -44.199
flat angles P-C4'-P energy: -25.882
tors. eta vs tors. theta energy: -44.003
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: 5
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -589.780057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.766850 (E_RNA)
where:
Base-Base interactions energy: -401.490
where: short stacking energy: -162.617
Base-Backbone interact. energy: -1.547
local terms energy: -188.729594
where:
bonds (distance) C4'-P energy: -40.095
bonds (distance) P-C4' energy: -38.032
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -512.532391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.532391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.002532 (E_RNA)
where:
Base-Base interactions energy: -350.308
where: short stacking energy: -134.007
Base-Backbone interact. energy: 2.006
local terms energy: -166.700098
where:
bonds (distance) C4'-P energy: -40.633
bonds (distance) P-C4' energy: -32.687
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -42.138
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -698.022230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.022230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.376090 (E_RNA)
where:
Base-Base interactions energy: -482.325
where: short stacking energy: -194.548
Base-Backbone interact. energy: -0.456
local terms energy: -215.594806
where:
bonds (distance) C4'-P energy: -37.220
bonds (distance) P-C4' energy: -42.354
flat angles C4'-P-C4' energy: -46.827
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -60.289
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: 2
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -705.974900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.974900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.257443 (E_RNA)
where:
Base-Base interactions energy: -498.362
where: short stacking energy: -188.118
Base-Backbone interact. energy: -0.470
local terms energy: -207.425292
where:
bonds (distance) C4'-P energy: -39.128
bonds (distance) P-C4' energy: -42.042
flat angles C4'-P-C4' energy: -43.183
flat angles P-C4'-P energy: -29.844
tors. eta vs tors. theta energy: -53.228
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: 3, replica: 9
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -683.439742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.439742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.883616 (E_RNA)
where:
Base-Base interactions energy: -464.637
where: short stacking energy: -186.095
Base-Backbone interact. energy: -0.188
local terms energy: -219.059249
where:
bonds (distance) C4'-P energy: -36.698
bonds (distance) P-C4' energy: -44.178
flat angles C4'-P-C4' energy: -44.403
flat angles P-C4'-P energy: -34.025
tors. eta vs tors. theta energy: -59.755
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -647.321765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.321765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.260432 (E_RNA)
where:
Base-Base interactions energy: -464.671
where: short stacking energy: -179.748
Base-Backbone interact. energy: 2.126
local terms energy: -185.716273
where:
bonds (distance) C4'-P energy: -36.416
bonds (distance) P-C4' energy: -34.182
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -57.917
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: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -640.379082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.379082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.997348 (E_RNA)
where:
Base-Base interactions energy: -433.912
where: short stacking energy: -181.376
Base-Backbone interact. energy: -0.294
local terms energy: -206.791183
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -44.066
flat angles C4'-P-C4' energy: -45.778
flat angles P-C4'-P energy: -30.005
tors. eta vs tors. theta energy: -59.454
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: 8
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -630.172958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.172958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.541112 (E_RNA)
where:
Base-Base interactions energy: -449.418
where: short stacking energy: -179.553
Base-Backbone interact. energy: 0.127
local terms energy: -181.249923
where:
bonds (distance) C4'-P energy: -37.542
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -56.183
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: 437
Temperature: 1.200000
Total energy: -615.216166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.216166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.687102 (E_RNA)
where:
Base-Base interactions energy: -443.094
where: short stacking energy: -180.671
Base-Backbone interact. energy: 0.516
local terms energy: -173.109580
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -33.148
flat angles C4'-P-C4' energy: -37.474
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -52.969
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -609.003709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.003709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.187999 (E_RNA)
where:
Base-Base interactions energy: -427.486
where: short stacking energy: -179.193
Base-Backbone interact. energy: -0.424
local terms energy: -182.277857
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -36.560
flat angles C4'-P-C4' energy: -39.350
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -56.311
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -566.934166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.934166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.775318 (E_RNA)
where:
Base-Base interactions energy: -412.593
where: short stacking energy: -165.547
Base-Backbone interact. energy: -0.700
local terms energy: -154.483117
where:
bonds (distance) C4'-P energy: -21.181
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -45.690
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: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -529.897349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.897349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.964894 (E_RNA)
where:
Base-Base interactions energy: -363.722
where: short stacking energy: -142.359
Base-Backbone interact. energy: -0.953
local terms energy: -169.290021
where:
bonds (distance) C4'-P energy: -36.529
bonds (distance) P-C4' energy: -38.668
flat angles C4'-P-C4' energy: -36.117
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -39.507
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -701.709144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.709144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.351063 (E_RNA)
where:
Base-Base interactions energy: -493.221
where: short stacking energy: -183.470
Base-Backbone interact. energy: -0.855
local terms energy: -208.275007
where:
bonds (distance) C4'-P energy: -43.922
bonds (distance) P-C4' energy: -38.742
flat angles C4'-P-C4' energy: -45.143
flat angles P-C4'-P energy: -27.526
tors. eta vs tors. theta energy: -52.942
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -684.429202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.429202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.032641 (E_RNA)
where:
Base-Base interactions energy: -464.563
where: short stacking energy: -192.778
Base-Backbone interact. energy: -0.599
local terms energy: -219.869996
where:
bonds (distance) C4'-P energy: -44.474
bonds (distance) P-C4' energy: -40.226
flat angles C4'-P-C4' energy: -42.932
flat angles P-C4'-P energy: -30.839
tors. eta vs tors. theta energy: -61.398
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: 3, replica: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -670.486960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.486960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.197592 (E_RNA)
where:
Base-Base interactions energy: -463.806
where: short stacking energy: -192.538
Base-Backbone interact. energy: -1.037
local terms energy: -206.355010
where:
bonds (distance) C4'-P energy: -40.398
bonds (distance) P-C4' energy: -38.190
flat angles C4'-P-C4' energy: -39.182
flat angles P-C4'-P energy: -32.268
tors. eta vs tors. theta energy: -56.317
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: 9
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -655.570837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.570837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.862362 (E_RNA)
where:
Base-Base interactions energy: -448.092
where: short stacking energy: -187.457
Base-Backbone interact. energy: 0.941
local terms energy: -208.711444
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -41.608
flat angles C4'-P-C4' energy: -43.752
flat angles P-C4'-P energy: -31.143
tors. eta vs tors. theta energy: -58.502
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: 8
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -653.359779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.402063 (E_RNA)
where:
Base-Base interactions energy: -458.701
where: short stacking energy: -183.073
Base-Backbone interact. energy: 1.803
local terms energy: -197.504138
where:
bonds (distance) C4'-P energy: -40.412
bonds (distance) P-C4' energy: -42.451
flat angles C4'-P-C4' energy: -37.706
flat angles P-C4'-P energy: -27.660
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -632.980278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.980278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.707471 (E_RNA)
where:
Base-Base interactions energy: -445.334
where: short stacking energy: -180.497
Base-Backbone interact. energy: -1.004
local terms energy: -187.369398
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -40.886
flat angles C4'-P-C4' energy: -41.981
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -52.656
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: 7, replica: 5
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -600.474286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.474286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.132378 (E_RNA)
where:
Base-Base interactions energy: -427.253
where: short stacking energy: -175.692
Base-Backbone interact. energy: -0.471
local terms energy: -173.408265
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -32.185
tors. eta vs tors. theta energy: -49.227
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: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -597.063182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.063182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.741410 (E_RNA)
where:
Base-Base interactions energy: -428.941
where: short stacking energy: -171.835
Base-Backbone interact. energy: -0.246
local terms energy: -168.554411
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -53.646
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: 4
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -574.753290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.753290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.866816 (E_RNA)
where:
Base-Base interactions energy: -401.862
where: short stacking energy: -164.553
Base-Backbone interact. energy: 0.326
local terms energy: -174.330645
where:
bonds (distance) C4'-P energy: -33.560
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -36.956
flat angles P-C4'-P energy: -26.627
tors. eta vs tors. theta energy: -42.030
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -541.765102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.765102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.429758 (E_RNA)
where:
Base-Base interactions energy: -371.090
where: short stacking energy: -140.003
Base-Backbone interact. energy: -0.556
local terms energy: -170.783617
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -26.902
tors. eta vs tors. theta energy: -49.234
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: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -704.070133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.070133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.405665 (E_RNA)
where:
Base-Base interactions energy: -503.855
where: short stacking energy: -193.295
Base-Backbone interact. energy: 0.813
local terms energy: -201.363031
where:
bonds (distance) C4'-P energy: -34.668
bonds (distance) P-C4' energy: -38.789
flat angles C4'-P-C4' energy: -47.397
flat angles P-C4'-P energy: -27.259
tors. eta vs tors. theta energy: -53.249
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -685.153081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.153081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.261039 (E_RNA)
where:
Base-Base interactions energy: -471.017
where: short stacking energy: -191.223
Base-Backbone interact. energy: -0.430
local terms energy: -214.814546
where:
bonds (distance) C4'-P energy: -36.010
bonds (distance) P-C4' energy: -42.175
flat angles C4'-P-C4' energy: -43.766
flat angles P-C4'-P energy: -35.086
tors. eta vs tors. theta energy: -57.779
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: 3, replica: 7
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -669.986219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.667629 (E_RNA)
where:
Base-Base interactions energy: -457.644
where: short stacking energy: -188.016
Base-Backbone interact. energy: -0.720
local terms energy: -212.304170
where:
bonds (distance) C4'-P energy: -40.034
bonds (distance) P-C4' energy: -40.887
flat angles C4'-P-C4' energy: -46.111
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -61.681
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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -679.206713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.206713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.824731 (E_RNA)
where:
Base-Base interactions energy: -465.342
where: short stacking energy: -194.916
Base-Backbone interact. energy: 0.599
local terms energy: -215.081730
where:
bonds (distance) C4'-P energy: -37.540
bonds (distance) P-C4' energy: -42.574
flat angles C4'-P-C4' energy: -46.280
flat angles P-C4'-P energy: -28.155
tors. eta vs tors. theta energy: -60.532
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: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -647.677939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.677939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.907155 (E_RNA)
where:
Base-Base interactions energy: -450.337
where: short stacking energy: -188.658
Base-Backbone interact. energy: -0.523
local terms energy: -198.047061
where:
bonds (distance) C4'-P energy: -41.454
bonds (distance) P-C4' energy: -37.306
flat angles C4'-P-C4' energy: -42.594
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -56.432
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -631.961275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.961275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.010251 (E_RNA)
where:
Base-Base interactions energy: -451.367
where: short stacking energy: -183.966
Base-Backbone interact. energy: -1.514
local terms energy: -179.129299
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -39.257
flat angles P-C4'-P energy: -28.244
tors. eta vs tors. theta energy: -53.352
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: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -616.616685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.616685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.394391 (E_RNA)
where:
Base-Base interactions energy: -430.489
where: short stacking energy: -179.900
Base-Backbone interact. energy: 0.826
local terms energy: -187.731350
where:
bonds (distance) C4'-P energy: -34.764
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -35.186
flat angles P-C4'-P energy: -30.324
tors. eta vs tors. theta energy: -60.276
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: 1
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -584.885514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.757563 (E_RNA)
where:
Base-Base interactions energy: -411.298
where: short stacking energy: -173.679
Base-Backbone interact. energy: -0.996
local terms energy: -173.462786
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -35.880
flat angles C4'-P-C4' energy: -39.951
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -46.781
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: 9, replica: 4
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -583.364974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.364974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.007032 (E_RNA)
where:
Base-Base interactions energy: -424.362
where: short stacking energy: -169.035
Base-Backbone interact. energy: -0.072
local terms energy: -159.572458
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -37.263
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -47.988
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: 10, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -553.786614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.786614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.058230 (E_RNA)
where:
Base-Base interactions energy: -386.700
where: short stacking energy: -166.576
Base-Backbone interact. energy: -0.432
local terms energy: -168.926306
where:
bonds (distance) C4'-P energy: -40.165
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -38.198
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -47.468
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: 1, replica: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -689.082559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.082559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.245524 (E_RNA)
where:
Base-Base interactions energy: -468.764
where: short stacking energy: -189.903
Base-Backbone interact. energy: -0.542
local terms energy: -220.939643
where:
bonds (distance) C4'-P energy: -39.938
bonds (distance) P-C4' energy: -45.806
flat angles C4'-P-C4' energy: -44.691
flat angles P-C4'-P energy: -28.124
tors. eta vs tors. theta energy: -62.381
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: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -699.213959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.213959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.332046 (E_RNA)
where:
Base-Base interactions energy: -476.511
where: short stacking energy: -178.408
Base-Backbone interact. energy: -0.290
local terms energy: -222.530203
where:
bonds (distance) C4'-P energy: -40.532
bonds (distance) P-C4' energy: -47.388
flat angles C4'-P-C4' energy: -47.837
flat angles P-C4'-P energy: -30.230
tors. eta vs tors. theta energy: -56.543
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: 3, replica: 7
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -679.711941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.711941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.982566 (E_RNA)
where:
Base-Base interactions energy: -474.981
where: short stacking energy: -183.847
Base-Backbone interact. energy: -1.151
local terms energy: -203.850114
where:
bonds (distance) C4'-P energy: -33.997
bonds (distance) P-C4' energy: -41.701
flat angles C4'-P-C4' energy: -41.742
flat angles P-C4'-P energy: -29.811
tors. eta vs tors. theta energy: -56.599
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: 4, replica: 9
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -672.334785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.334785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.696384 (E_RNA)
where:
Base-Base interactions energy: -471.055
where: short stacking energy: -195.508
Base-Backbone interact. energy: -0.250
local terms energy: -201.392011
where:
bonds (distance) C4'-P energy: -34.191
bonds (distance) P-C4' energy: -42.412
flat angles C4'-P-C4' energy: -38.607
flat angles P-C4'-P energy: -27.391
tors. eta vs tors. theta energy: -58.791
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -643.933630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.933630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.208838 (E_RNA)
where:
Base-Base interactions energy: -456.411
where: short stacking energy: -181.168
Base-Backbone interact. energy: -0.153
local terms energy: -187.644830
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -42.481
flat angles C4'-P-C4' energy: -41.985
flat angles P-C4'-P energy: -28.302
tors. eta vs tors. theta energy: -47.321
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: 6, replica: 6
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -628.321580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.321580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.295147 (E_RNA)
where:
Base-Base interactions energy: -420.839
where: short stacking energy: -172.445
Base-Backbone interact. energy: -0.892
local terms energy: -207.565093
where:
bonds (distance) C4'-P energy: -40.886
bonds (distance) P-C4' energy: -41.045
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -32.358
tors. eta vs tors. theta energy: -57.591
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: 1
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -614.251819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.573632 (E_RNA)
where:
Base-Base interactions energy: -432.261
where: short stacking energy: -179.817
Base-Backbone interact. energy: -0.053
local terms energy: -183.260315
where:
bonds (distance) C4'-P energy: -34.929
bonds (distance) P-C4' energy: -35.084
flat angles C4'-P-C4' energy: -37.381
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -50.609
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: 8, replica: 5
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -596.286733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.286733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.062125 (E_RNA)
where:
Base-Base interactions energy: -427.674
where: short stacking energy: -182.148
Base-Backbone interact. energy: -1.564
local terms energy: -167.824159
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -34.476
flat angles C4'-P-C4' energy: -39.605
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -49.865
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -572.387870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.100731 (E_RNA)
where:
Base-Base interactions energy: -398.317
where: short stacking energy: -162.154
Base-Backbone interact. energy: 0.222
local terms energy: -177.005817
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -41.035
flat angles P-C4'-P energy: -29.303
tors. eta vs tors. theta energy: -48.727
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: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -544.235140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.235140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.956079 (E_RNA)
where:
Base-Base interactions energy: -393.455
where: short stacking energy: -151.493
Base-Backbone interact. energy: 1.349
local terms energy: -152.850242
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -40.633
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -693.649582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.649582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.203167 (E_RNA)
where:
Base-Base interactions energy: -485.248
where: short stacking energy: -209.853
Base-Backbone interact. energy: -1.083
local terms energy: -207.872106
where:
bonds (distance) C4'-P energy: -32.859
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -50.049
flat angles P-C4'-P energy: -31.835
tors. eta vs tors. theta energy: -62.723
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -700.047883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.047883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.712307 (E_RNA)
where:
Base-Base interactions energy: -481.130
where: short stacking energy: -198.935
Base-Backbone interact. energy: -0.190
local terms energy: -219.392177
where:
bonds (distance) C4'-P energy: -40.695
bonds (distance) P-C4' energy: -43.025
flat angles C4'-P-C4' energy: -43.525
flat angles P-C4'-P energy: -32.133
tors. eta vs tors. theta energy: -60.015
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -684.487867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.487867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.181626 (E_RNA)
where:
Base-Base interactions energy: -493.913
where: short stacking energy: -180.175
Base-Backbone interact. energy: 1.511
local terms energy: -192.779631
where:
bonds (distance) C4'-P energy: -33.830
bonds (distance) P-C4' energy: -36.310
flat angles C4'-P-C4' energy: -44.212
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -55.713
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: 4, replica: 9
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -664.913839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.913839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.312511 (E_RNA)
where:
Base-Base interactions energy: -458.717
where: short stacking energy: -195.031
Base-Backbone interact. energy: 0.973
local terms energy: -207.568635
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -37.683
flat angles C4'-P-C4' energy: -46.171
flat angles P-C4'-P energy: -28.965
tors. eta vs tors. theta energy: -63.777
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -652.575176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.575176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.337535 (E_RNA)
where:
Base-Base interactions energy: -465.832
where: short stacking energy: -196.768
Base-Backbone interact. energy: 0.763
local terms energy: -188.268752
where:
bonds (distance) C4'-P energy: -33.929
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -41.828
flat angles P-C4'-P energy: -27.719
tors. eta vs tors. theta energy: -52.428
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -633.105724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.105724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.055298 (E_RNA)
where:
Base-Base interactions energy: -440.743
where: short stacking energy: -183.938
Base-Backbone interact. energy: -0.865
local terms energy: -192.447040
where:
bonds (distance) C4'-P energy: -34.490
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -42.068
flat angles P-C4'-P energy: -28.220
tors. eta vs tors. theta energy: -55.110
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: 1
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -605.532859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.532859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.728191 (E_RNA)
where:
Base-Base interactions energy: -404.532
where: short stacking energy: -166.931
Base-Backbone interact. energy: 0.137
local terms energy: -203.333709
where:
bonds (distance) C4'-P energy: -40.224
bonds (distance) P-C4' energy: -39.750
flat angles C4'-P-C4' energy: -42.036
flat angles P-C4'-P energy: -28.667
tors. eta vs tors. theta energy: -52.656
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -587.359108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.359108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.447538 (E_RNA)
where:
Base-Base interactions energy: -404.435
where: short stacking energy: -165.245
Base-Backbone interact. energy: 1.401
local terms energy: -185.414355
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -38.717
flat angles C4'-P-C4' energy: -39.757
flat angles P-C4'-P energy: -28.600
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -567.286801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.286801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.437066 (E_RNA)
where:
Base-Base interactions energy: -391.456
where: short stacking energy: -155.720
Base-Backbone interact. energy: -0.104
local terms energy: -176.877037
where:
bonds (distance) C4'-P energy: -33.276
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -43.699
flat angles P-C4'-P energy: -28.989
tors. eta vs tors. theta energy: -41.918
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -539.921800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.921800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.931891 (E_RNA)
where:
Base-Base interactions energy: -392.788
where: short stacking energy: -155.763
Base-Backbone interact. energy: -0.943
local terms energy: -147.200713
where:
bonds (distance) C4'-P energy: -18.674
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -45.323
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: 1, replica: 2
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -714.194366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.194366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.557384 (E_RNA)
where:
Base-Base interactions energy: -497.495
where: short stacking energy: -195.755
Base-Backbone interact. energy: -1.185
local terms energy: -215.877305
where:
bonds (distance) C4'-P energy: -42.573
bonds (distance) P-C4' energy: -46.872
flat angles C4'-P-C4' energy: -43.880
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -55.023
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -687.350710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.350710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.673397 (E_RNA)
where:
Base-Base interactions energy: -481.349
where: short stacking energy: -194.180
Base-Backbone interact. energy: -0.726
local terms energy: -205.598105
where:
bonds (distance) C4'-P energy: -39.314
bonds (distance) P-C4' energy: -37.180
flat angles C4'-P-C4' energy: -39.693
flat angles P-C4'-P energy: -31.273
tors. eta vs tors. theta energy: -58.138
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -691.174801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.174801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.586466 (E_RNA)
where:
Base-Base interactions energy: -495.032
where: short stacking energy: -190.476
Base-Backbone interact. energy: -1.034
local terms energy: -195.520593
where:
bonds (distance) C4'-P energy: -35.825
bonds (distance) P-C4' energy: -39.774
flat angles C4'-P-C4' energy: -38.973
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -55.704
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: 4, replica: 9
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -660.645364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.645364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.119408 (E_RNA)
where:
Base-Base interactions energy: -469.432
where: short stacking energy: -194.722
Base-Backbone interact. energy: -0.185
local terms energy: -191.503089
where:
bonds (distance) C4'-P energy: -33.549
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -38.934
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -61.116
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: 6
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -648.758277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.758277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.968060 (E_RNA)
where:
Base-Base interactions energy: -442.865
where: short stacking energy: -194.116
Base-Backbone interact. energy: -0.670
local terms energy: -205.433370
where:
bonds (distance) C4'-P energy: -33.407
bonds (distance) P-C4' energy: -40.713
flat angles C4'-P-C4' energy: -42.920
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -61.920
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -629.115828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.115828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.893580 (E_RNA)
where:
Base-Base interactions energy: -438.430
where: short stacking energy: -170.897
Base-Backbone interact. energy: -1.402
local terms energy: -190.061623
where:
bonds (distance) C4'-P energy: -40.198
bonds (distance) P-C4' energy: -37.678
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -53.622
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: 7, replica: 4
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -619.478351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.478351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.446753 (E_RNA)
where:
Base-Base interactions energy: -424.033
where: short stacking energy: -170.640
Base-Backbone interact. energy: -0.831
local terms energy: -195.582913
where:
bonds (distance) C4'-P energy: -35.504
bonds (distance) P-C4' energy: -40.806
flat angles C4'-P-C4' energy: -40.239
flat angles P-C4'-P energy: -27.193
tors. eta vs tors. theta energy: -51.841
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: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -600.880302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.512102 (E_RNA)
where:
Base-Base interactions energy: -417.013
where: short stacking energy: -173.709
Base-Backbone interact. energy: -1.197
local terms energy: -183.301779
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -39.169
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -53.999
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -573.748821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.748821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.334770 (E_RNA)
where:
Base-Base interactions energy: -411.323
where: short stacking energy: -158.168
Base-Backbone interact. energy: -0.495
local terms energy: -162.516972
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -35.291
flat angles C4'-P-C4' energy: -38.935
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -45.656
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -557.748567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.748567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.944883 (E_RNA)
where:
Base-Base interactions energy: -393.276
where: short stacking energy: -157.218
Base-Backbone interact. energy: -0.457
local terms energy: -167.212610
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -38.519
flat angles C4'-P-C4' energy: -37.699
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -47.700
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: 1, replica: 2
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -711.663051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.663051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.023644 (E_RNA)
where:
Base-Base interactions energy: -496.780
where: short stacking energy: -197.573
Base-Backbone interact. energy: 0.528
local terms energy: -215.770942
where:
bonds (distance) C4'-P energy: -39.985
bonds (distance) P-C4' energy: -43.974
flat angles C4'-P-C4' energy: -45.608
flat angles P-C4'-P energy: -27.838
tors. eta vs tors. theta energy: -58.365
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: 2, replica: 7
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -680.512220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.512220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.229718 (E_RNA)
where:
Base-Base interactions energy: -482.841
where: short stacking energy: -181.333
Base-Backbone interact. energy: -0.290
local terms energy: -198.098450
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -36.482
flat angles C4'-P-C4' energy: -45.438
flat angles P-C4'-P energy: -30.060
tors. eta vs tors. theta energy: -53.373
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -674.612016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.612016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.981454 (E_RNA)
where:
Base-Base interactions energy: -458.019
where: short stacking energy: -193.512
Base-Backbone interact. energy: -1.135
local terms energy: -215.827654
where:
bonds (distance) C4'-P energy: -38.965
bonds (distance) P-C4' energy: -43.093
flat angles C4'-P-C4' energy: -40.808
flat angles P-C4'-P energy: -30.120
tors. eta vs tors. theta energy: -62.842
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: 6
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -650.085762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.085762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.587964 (E_RNA)
where:
Base-Base interactions energy: -459.088
where: short stacking energy: -188.836
Base-Backbone interact. energy: -0.179
local terms energy: -191.320105
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -44.526
flat angles P-C4'-P energy: -29.116
tors. eta vs tors. theta energy: -56.194
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -646.547079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.547079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.405440 (E_RNA)
where:
Base-Base interactions energy: -449.210
where: short stacking energy: -180.498
Base-Backbone interact. energy: 4.662
local terms energy: -202.857370
where:
bonds (distance) C4'-P energy: -42.301
bonds (distance) P-C4' energy: -41.671
flat angles C4'-P-C4' energy: -40.342
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -54.406
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: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -638.030643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.030643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.738603 (E_RNA)
where:
Base-Base interactions energy: -430.493
where: short stacking energy: -177.650
Base-Backbone interact. energy: 0.610
local terms energy: -208.855820
where:
bonds (distance) C4'-P energy: -40.934
bonds (distance) P-C4' energy: -44.298
flat angles C4'-P-C4' energy: -39.626
flat angles P-C4'-P energy: -27.370
tors. eta vs tors. theta energy: -56.628
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: 4
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -609.413235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.413235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.496487 (E_RNA)
where:
Base-Base interactions energy: -423.221
where: short stacking energy: -164.340
Base-Backbone interact. energy: -0.399
local terms energy: -186.877401
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -40.954
flat angles C4'-P-C4' energy: -41.345
flat angles P-C4'-P energy: -29.144
tors. eta vs tors. theta energy: -45.424
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: 8, replica: 5
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -583.692485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.692485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.060946 (E_RNA)
where:
Base-Base interactions energy: -418.757
where: short stacking energy: -168.451
Base-Backbone interact. energy: -0.819
local terms energy: -164.485048
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -38.391
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -51.695
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: 1
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -597.203902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.203902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.172354 (E_RNA)
where:
Base-Base interactions energy: -423.544
where: short stacking energy: -168.653
Base-Backbone interact. energy: 0.895
local terms energy: -176.523414
where:
bonds (distance) C4'-P energy: -34.995
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -53.743
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -563.682139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.682139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.343101 (E_RNA)
where:
Base-Base interactions energy: -394.596
where: short stacking energy: -162.498
Base-Backbone interact. energy: -0.327
local terms energy: -170.420425
where:
bonds (distance) C4'-P energy: -33.167
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -38.039
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -48.939
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: 1, replica: 2
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -702.360646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.360646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.682474 (E_RNA)
where:
Base-Base interactions energy: -486.684
where: short stacking energy: -190.385
Base-Backbone interact. energy: -0.603
local terms energy: -215.396153
where:
bonds (distance) C4'-P energy: -41.553
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -48.439
flat angles P-C4'-P energy: -31.671
tors. eta vs tors. theta energy: -58.786
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: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -676.408666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.408666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.010994 (E_RNA)
where:
Base-Base interactions energy: -473.282
where: short stacking energy: -196.037
Base-Backbone interact. energy: -0.091
local terms energy: -203.637742
where:
bonds (distance) C4'-P energy: -37.410
bonds (distance) P-C4' energy: -36.348
flat angles C4'-P-C4' energy: -47.937
flat angles P-C4'-P energy: -27.186
tors. eta vs tors. theta energy: -54.758
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -683.938887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.938887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.826649 (E_RNA)
where:
Base-Base interactions energy: -468.190
where: short stacking energy: -191.594
Base-Backbone interact. energy: -0.839
local terms energy: -215.796830
where:
bonds (distance) C4'-P energy: -46.342
bonds (distance) P-C4' energy: -40.116
flat angles C4'-P-C4' energy: -39.566
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -63.221
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -661.493538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.493538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.116076 (E_RNA)
where:
Base-Base interactions energy: -447.892
where: short stacking energy: -188.872
Base-Backbone interact. energy: 0.396
local terms energy: -214.619268
where:
bonds (distance) C4'-P energy: -40.012
bonds (distance) P-C4' energy: -42.012
flat angles C4'-P-C4' energy: -41.701
flat angles P-C4'-P energy: -27.905
tors. eta vs tors. theta energy: -62.990
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: 9
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -653.825235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.825235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.763008 (E_RNA)
where:
Base-Base interactions energy: -472.512
where: short stacking energy: -190.322
Base-Backbone interact. energy: -1.124
local terms energy: -181.126461
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -41.523
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -53.975
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -628.469497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.469497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.435324 (E_RNA)
where:
Base-Base interactions energy: -428.177
where: short stacking energy: -183.008
Base-Backbone interact. energy: 0.482
local terms energy: -201.741061
where:
bonds (distance) C4'-P energy: -34.054
bonds (distance) P-C4' energy: -33.562
flat angles C4'-P-C4' energy: -44.866
flat angles P-C4'-P energy: -30.708
tors. eta vs tors. theta energy: -58.552
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: 7, replica: 4
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -623.039219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.039219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.935709 (E_RNA)
where:
Base-Base interactions energy: -437.603
where: short stacking energy: -184.966
Base-Backbone interact. energy: -1.057
local terms energy: -185.275571
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -34.442
flat angles C4'-P-C4' energy: -39.333
flat angles P-C4'-P energy: -28.276
tors. eta vs tors. theta energy: -51.084
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: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -584.460273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.460273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.710321 (E_RNA)
where:
Base-Base interactions energy: -408.060
where: short stacking energy: -167.380
Base-Backbone interact. energy: -0.356
local terms energy: -176.294410
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -37.088
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -26.579
tors. eta vs tors. theta energy: -50.559
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: 9, replica: 1
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -569.124542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.124542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.826349 (E_RNA)
where:
Base-Base interactions energy: -398.344
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.464
local terms energy: -171.018992
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -37.737
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -46.279
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: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -560.229546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.431007 (E_RNA)
where:
Base-Base interactions energy: -392.689
where: short stacking energy: -157.238
Base-Backbone interact. energy: 2.536
local terms energy: -171.277564
where:
bonds (distance) C4'-P energy: -34.538
bonds (distance) P-C4' energy: -36.609
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: -53.132
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -704.596045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.596045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.984801 (E_RNA)
where:
Base-Base interactions energy: -489.381
where: short stacking energy: -191.461
Base-Backbone interact. energy: -0.867
local terms energy: -214.737202
where:
bonds (distance) C4'-P energy: -42.112
bonds (distance) P-C4' energy: -46.486
flat angles C4'-P-C4' energy: -43.563
flat angles P-C4'-P energy: -28.803
tors. eta vs tors. theta energy: -53.773
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: 445
Temperature: 0.950000
Total energy: -677.267611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.267611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.651913 (E_RNA)
where:
Base-Base interactions energy: -462.895
where: short stacking energy: -191.063
Base-Backbone interact. energy: -0.728
local terms energy: -214.029311
where:
bonds (distance) C4'-P energy: -33.528
bonds (distance) P-C4' energy: -42.157
flat angles C4'-P-C4' energy: -45.573
flat angles P-C4'-P energy: -35.664
tors. eta vs tors. theta energy: -57.106
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: 7
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -673.298486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.298486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.012585 (E_RNA)
where:
Base-Base interactions energy: -473.642
where: short stacking energy: -187.294
Base-Backbone interact. energy: -0.608
local terms energy: -199.762641
where:
bonds (distance) C4'-P energy: -33.520
bonds (distance) P-C4' energy: -40.859
flat angles C4'-P-C4' energy: -35.873
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -60.209
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: 4, replica: 10
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -663.441684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.441684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.177773 (E_RNA)
where:
Base-Base interactions energy: -463.956
where: short stacking energy: -185.177
Base-Backbone interact. energy: -1.900
local terms energy: -198.321015
where:
bonds (distance) C4'-P energy: -35.517
bonds (distance) P-C4' energy: -41.015
flat angles C4'-P-C4' energy: -39.380
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -55.540
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -657.642102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.642102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.750954 (E_RNA)
where:
Base-Base interactions energy: -454.618
where: short stacking energy: -170.054
Base-Backbone interact. energy: -1.010
local terms energy: -203.123221
where:
bonds (distance) C4'-P energy: -40.170
bonds (distance) P-C4' energy: -35.265
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -55.045
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: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -632.786870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.786870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.667229 (E_RNA)
where:
Base-Base interactions energy: -436.458
where: short stacking energy: -185.599
Base-Backbone interact. energy: -0.626
local terms energy: -196.583289
where:
bonds (distance) C4'-P energy: -34.382
bonds (distance) P-C4' energy: -43.644
flat angles C4'-P-C4' energy: -40.699
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -57.341
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -621.776603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.478969 (E_RNA)
where:
Base-Base interactions energy: -431.600
where: short stacking energy: -186.025
Base-Backbone interact. energy: -1.194
local terms energy: -189.684978
where:
bonds (distance) C4'-P energy: -31.772
bonds (distance) P-C4' energy: -36.905
flat angles C4'-P-C4' energy: -39.022
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -58.611
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -612.517949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.517949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.864720 (E_RNA)
where:
Base-Base interactions energy: -436.013
where: short stacking energy: -165.907
Base-Backbone interact. energy: -1.882
local terms energy: -174.969294
where:
bonds (distance) C4'-P energy: -26.725
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -43.037
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -52.127
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: 9, replica: 1
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -582.649363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.649363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.291232 (E_RNA)
where:
Base-Base interactions energy: -410.982
where: short stacking energy: -163.568
Base-Backbone interact. energy: -0.581
local terms energy: -171.728298
where:
bonds (distance) C4'-P energy: -31.819
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -39.120
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -48.616
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: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -558.886782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.886782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.423898 (E_RNA)
where:
Base-Base interactions energy: -409.455
where: short stacking energy: -167.003
Base-Backbone interact. energy: -0.651
local terms energy: -149.317810
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -48.288
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: 1, replica: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -714.315099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.315099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.731081 (E_RNA)
where:
Base-Base interactions energy: -493.618
where: short stacking energy: -195.397
Base-Backbone interact. energy: 1.727
local terms energy: -222.839762
where:
bonds (distance) C4'-P energy: -42.831
bonds (distance) P-C4' energy: -43.286
flat angles C4'-P-C4' energy: -49.462
flat angles P-C4'-P energy: -33.307
tors. eta vs tors. theta energy: -53.954
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -693.572836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.572836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.837574 (E_RNA)
where:
Base-Base interactions energy: -470.635
where: short stacking energy: -191.279
Base-Backbone interact. energy: -2.689
local terms energy: -220.513131
where:
bonds (distance) C4'-P energy: -42.054
bonds (distance) P-C4' energy: -42.295
flat angles C4'-P-C4' energy: -46.223
flat angles P-C4'-P energy: -29.430
tors. eta vs tors. theta energy: -60.511
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: 10
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -678.310631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.310631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.619569 (E_RNA)
where:
Base-Base interactions energy: -473.656
where: short stacking energy: -193.701
Base-Backbone interact. energy: -1.158
local terms energy: -203.805425
where:
bonds (distance) C4'-P energy: -36.475
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -43.047
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -58.148
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: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -667.947208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.947208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.621810 (E_RNA)
where:
Base-Base interactions energy: -466.367
where: short stacking energy: -198.499
Base-Backbone interact. energy: -0.204
local terms energy: -202.051313
where:
bonds (distance) C4'-P energy: -40.406
bonds (distance) P-C4' energy: -30.947
flat angles C4'-P-C4' energy: -43.332
flat angles P-C4'-P energy: -30.349
tors. eta vs tors. theta energy: -57.019
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -639.596629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.596629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.084173 (E_RNA)
where:
Base-Base interactions energy: -448.431
where: short stacking energy: -178.719
Base-Backbone interact. energy: 0.225
local terms energy: -191.878129
where:
bonds (distance) C4'-P energy: -36.390
bonds (distance) P-C4' energy: -35.172
flat angles C4'-P-C4' energy: -36.288
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -61.232
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: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -637.240216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.240216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.583103 (E_RNA)
where:
Base-Base interactions energy: -436.745
where: short stacking energy: -173.293
Base-Backbone interact. energy: 1.967
local terms energy: -202.804722
where:
bonds (distance) C4'-P energy: -36.071
bonds (distance) P-C4' energy: -36.271
flat angles C4'-P-C4' energy: -43.717
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -60.857
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: 4
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -639.675584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.675584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.561254 (E_RNA)
where:
Base-Base interactions energy: -449.611
where: short stacking energy: -181.098
Base-Backbone interact. energy: -0.306
local terms energy: -190.644628
where:
bonds (distance) C4'-P energy: -37.004
bonds (distance) P-C4' energy: -36.453
flat angles C4'-P-C4' energy: -37.685
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -56.748
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -587.987840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.987840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.963386 (E_RNA)
where:
Base-Base interactions energy: -422.563
where: short stacking energy: -167.976
Base-Backbone interact. energy: -0.127
local terms energy: -166.273277
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -37.583
flat angles P-C4'-P energy: -16.943
tors. eta vs tors. theta energy: -48.307
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: 9, replica: 3
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -602.097733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.097733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.368716 (E_RNA)
where:
Base-Base interactions energy: -408.122
where: short stacking energy: -162.537
Base-Backbone interact. energy: -0.320
local terms energy: -194.927316
where:
bonds (distance) C4'-P energy: -30.677
bonds (distance) P-C4' energy: -37.319
flat angles C4'-P-C4' energy: -45.351
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -55.241
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: 10, replica: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -580.382747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.105693 (E_RNA)
where:
Base-Base interactions energy: -389.381
where: short stacking energy: -153.487
Base-Backbone interact. energy: -1.303
local terms energy: -190.421241
where:
bonds (distance) C4'-P energy: -37.976
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -41.768
flat angles P-C4'-P energy: -28.753
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -690.823235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.823235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.209256 (E_RNA)
where:
Base-Base interactions energy: -474.296
where: short stacking energy: -201.299
Base-Backbone interact. energy: -0.148
local terms energy: -216.765086
where:
bonds (distance) C4'-P energy: -41.644
bonds (distance) P-C4' energy: -37.314
flat angles C4'-P-C4' energy: -40.214
flat angles P-C4'-P energy: -37.610
tors. eta vs tors. theta energy: -59.981
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: 2, replica: 10
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -697.554302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.554302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.735393 (E_RNA)
where:
Base-Base interactions energy: -476.145
where: short stacking energy: -199.033
Base-Backbone interact. energy: 0.011
local terms energy: -221.601239
where:
bonds (distance) C4'-P energy: -38.290
bonds (distance) P-C4' energy: -42.154
flat angles C4'-P-C4' energy: -45.562
flat angles P-C4'-P energy: -35.772
tors. eta vs tors. theta energy: -59.823
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: 6
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -680.374006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.374006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.828373 (E_RNA)
where:
Base-Base interactions energy: -470.993
where: short stacking energy: -189.007
Base-Backbone interact. energy: -0.250
local terms energy: -209.585243
where:
bonds (distance) C4'-P energy: -39.223
bonds (distance) P-C4' energy: -40.558
flat angles C4'-P-C4' energy: -43.785
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -62.610
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -667.563960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.563960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.381174 (E_RNA)
where:
Base-Base interactions energy: -465.302
where: short stacking energy: -191.634
Base-Backbone interact. energy: -0.251
local terms energy: -202.827924
where:
bonds (distance) C4'-P energy: -33.373
bonds (distance) P-C4' energy: -42.976
flat angles C4'-P-C4' energy: -38.709
flat angles P-C4'-P energy: -31.475
tors. eta vs tors. theta energy: -56.295
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -642.067540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.503340 (E_RNA)
where:
Base-Base interactions energy: -439.730
where: short stacking energy: -173.481
Base-Backbone interact. energy: -0.193
local terms energy: -202.580385
where:
bonds (distance) C4'-P energy: -37.755
bonds (distance) P-C4' energy: -35.663
flat angles C4'-P-C4' energy: -41.185
flat angles P-C4'-P energy: -31.314
tors. eta vs tors. theta energy: -56.663
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -625.217107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.217107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.363874 (E_RNA)
where:
Base-Base interactions energy: -439.749
where: short stacking energy: -175.303
Base-Backbone interact. energy: -0.806
local terms energy: -184.808663
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -40.723
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -53.615
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: 7, replica: 4
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -609.438571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.438571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.964594 (E_RNA)
where:
Base-Base interactions energy: -432.982
where: short stacking energy: -169.925
Base-Backbone interact. energy: -0.512
local terms energy: -176.470922
where:
bonds (distance) C4'-P energy: -34.014
bonds (distance) P-C4' energy: -40.437
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -42.918
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: 447
Temperature: 1.250000
Total energy: -598.118755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.118755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.119152 (E_RNA)
where:
Base-Base interactions energy: -414.719
where: short stacking energy: -166.404
Base-Backbone interact. energy: -0.537
local terms energy: -183.862273
where:
bonds (distance) C4'-P energy: -37.455
bonds (distance) P-C4' energy: -35.279
flat angles C4'-P-C4' energy: -42.220
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -46.126
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: 5
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -581.591980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.591980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.171066 (E_RNA)
where:
Base-Base interactions energy: -415.433
where: short stacking energy: -161.911
Base-Backbone interact. energy: -1.090
local terms energy: -165.647869
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -39.176
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -559.054654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.054654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.913452 (E_RNA)
where:
Base-Base interactions energy: -383.330
where: short stacking energy: -162.209
Base-Backbone interact. energy: -1.462
local terms energy: -175.120640
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -40.866
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -48.422
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: 1, replica: 10
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -698.903279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.903279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.270795 (E_RNA)
where:
Base-Base interactions energy: -476.424
where: short stacking energy: -183.681
Base-Backbone interact. energy: -1.484
local terms energy: -221.362461
where:
bonds (distance) C4'-P energy: -38.826
bonds (distance) P-C4' energy: -43.078
flat angles C4'-P-C4' energy: -48.139
flat angles P-C4'-P energy: -30.397
tors. eta vs tors. theta energy: -60.922
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -685.752484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.752484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.890414 (E_RNA)
where:
Base-Base interactions energy: -474.163
where: short stacking energy: -196.792
Base-Backbone interact. energy: -2.746
local terms energy: -208.982377
where:
bonds (distance) C4'-P energy: -41.742
bonds (distance) P-C4' energy: -37.155
flat angles C4'-P-C4' energy: -44.511
flat angles P-C4'-P energy: -26.061
tors. eta vs tors. theta energy: -59.513
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: 3, replica: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -679.787180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.900820 (E_RNA)
where:
Base-Base interactions energy: -475.039
where: short stacking energy: -197.606
Base-Backbone interact. energy: -0.314
local terms energy: -204.548591
where:
bonds (distance) C4'-P energy: -40.456
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -45.107
flat angles P-C4'-P energy: -28.180
tors. eta vs tors. theta energy: -57.776
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -660.305312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.305312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.948130 (E_RNA)
where:
Base-Base interactions energy: -456.654
where: short stacking energy: -185.784
Base-Backbone interact. energy: 0.153
local terms energy: -204.447138
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -41.171
flat angles C4'-P-C4' energy: -44.103
flat angles P-C4'-P energy: -29.495
tors. eta vs tors. theta energy: -59.875
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -643.219719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.219719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.098620 (E_RNA)
where:
Base-Base interactions energy: -443.614
where: short stacking energy: -189.362
Base-Backbone interact. energy: -0.392
local terms energy: -200.092617
where:
bonds (distance) C4'-P energy: -36.021
bonds (distance) P-C4' energy: -36.415
flat angles C4'-P-C4' energy: -38.558
flat angles P-C4'-P energy: -32.556
tors. eta vs tors. theta energy: -56.543
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -615.519888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.519888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.359137 (E_RNA)
where:
Base-Base interactions energy: -428.627
where: short stacking energy: -173.927
Base-Backbone interact. energy: -0.291
local terms energy: -187.441269
where:
bonds (distance) C4'-P energy: -33.041
bonds (distance) P-C4' energy: -34.104
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -30.253
tors. eta vs tors. theta energy: -56.139
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: 7, replica: 3
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -615.054295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.054295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.728583 (E_RNA)
where:
Base-Base interactions energy: -438.942
where: short stacking energy: -165.030
Base-Backbone interact. energy: -0.326
local terms energy: -176.460640
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -35.954
flat angles C4'-P-C4' energy: -39.521
flat angles P-C4'-P energy: -28.165
tors. eta vs tors. theta energy: -43.726
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: 8, replica: 4
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -595.675676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.675676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.028814 (E_RNA)
where:
Base-Base interactions energy: -413.292
where: short stacking energy: -161.373
Base-Backbone interact. energy: -0.052
local terms energy: -183.684982
where:
bonds (distance) C4'-P energy: -37.594
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -38.516
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -591.271613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.271613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.960324 (E_RNA)
where:
Base-Base interactions energy: -420.774
where: short stacking energy: -175.907
Base-Backbone interact. energy: 0.721
local terms energy: -172.907317
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -30.400
tors. eta vs tors. theta energy: -51.529
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -566.998541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.998541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.096638 (E_RNA)
where:
Base-Base interactions energy: -397.865
where: short stacking energy: -144.547
Base-Backbone interact. energy: -1.613
local terms energy: -168.618463
where:
bonds (distance) C4'-P energy: -35.056
bonds (distance) P-C4' energy: -38.625
flat angles C4'-P-C4' energy: -35.182
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -691.440215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.440215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.120636 (E_RNA)
where:
Base-Base interactions energy: -477.349
where: short stacking energy: -187.491
Base-Backbone interact. energy: -0.796
local terms energy: -213.975616
where:
bonds (distance) C4'-P energy: -38.880
bonds (distance) P-C4' energy: -42.490
flat angles C4'-P-C4' energy: -46.990
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -62.807
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -681.262258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.281892 (E_RNA)
where:
Base-Base interactions energy: -476.442
where: short stacking energy: -200.084
Base-Backbone interact. energy: -0.114
local terms energy: -205.725599
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -38.910
flat angles C4'-P-C4' energy: -40.808
flat angles P-C4'-P energy: -28.966
tors. eta vs tors. theta energy: -65.384
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: 3, replica: 6
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -672.234102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.621015 (E_RNA)
where:
Base-Base interactions energy: -464.691
where: short stacking energy: -197.003
Base-Backbone interact. energy: -0.437
local terms energy: -207.492965
where:
bonds (distance) C4'-P energy: -35.264
bonds (distance) P-C4' energy: -39.581
flat angles C4'-P-C4' energy: -42.708
flat angles P-C4'-P energy: -31.309
tors. eta vs tors. theta energy: -58.630
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: 7
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -654.428084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.428084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.777977 (E_RNA)
where:
Base-Base interactions energy: -456.401
where: short stacking energy: -176.446
Base-Backbone interact. energy: -0.211
local terms energy: -198.165441
where:
bonds (distance) C4'-P energy: -34.951
bonds (distance) P-C4' energy: -40.221
flat angles C4'-P-C4' energy: -37.754
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -57.709
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -655.234717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.234717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.955103 (E_RNA)
where:
Base-Base interactions energy: -447.889
where: short stacking energy: -190.198
Base-Backbone interact. energy: -0.208
local terms energy: -208.857532
where:
bonds (distance) C4'-P energy: -35.316
bonds (distance) P-C4' energy: -39.059
flat angles C4'-P-C4' energy: -46.181
flat angles P-C4'-P energy: -31.045
tors. eta vs tors. theta energy: -57.256
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -631.027934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.446879 (E_RNA)
where:
Base-Base interactions energy: -445.908
where: short stacking energy: -178.015
Base-Backbone interact. energy: -0.092
local terms energy: -185.447002
where:
bonds (distance) C4'-P energy: -20.814
bonds (distance) P-C4' energy: -37.859
flat angles C4'-P-C4' energy: -45.181
flat angles P-C4'-P energy: -27.895
tors. eta vs tors. theta energy: -53.699
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: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -643.345228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.345228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.806316 (E_RNA)
where:
Base-Base interactions energy: -439.406
where: short stacking energy: -182.401
Base-Backbone interact. energy: -1.350
local terms energy: -203.049991
where:
bonds (distance) C4'-P energy: -37.415
bonds (distance) P-C4' energy: -37.372
flat angles C4'-P-C4' energy: -35.584
flat angles P-C4'-P energy: -32.919
tors. eta vs tors. theta energy: -59.760
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: 4
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -591.006541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.006541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.694614 (E_RNA)
where:
Base-Base interactions energy: -416.224
where: short stacking energy: -168.729
Base-Backbone interact. energy: -1.025
local terms energy: -174.445694
where:
bonds (distance) C4'-P energy: -35.094
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -52.766
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: 5
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -606.916055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.916055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.329238 (E_RNA)
where:
Base-Base interactions energy: -435.616
where: short stacking energy: -190.962
Base-Backbone interact. energy: -0.024
local terms energy: -171.688516
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -40.541
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -51.886
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: 10, replica: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -552.640217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.640217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.258917 (E_RNA)
where:
Base-Base interactions energy: -383.658
where: short stacking energy: -159.543
Base-Backbone interact. energy: -0.436
local terms energy: -169.164970
where:
bonds (distance) C4'-P energy: -37.409
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -44.979
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: 10
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -692.932565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.932565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.597656 (E_RNA)
where:
Base-Base interactions energy: -478.629
where: short stacking energy: -196.663
Base-Backbone interact. energy: -0.768
local terms energy: -215.200454
where:
bonds (distance) C4'-P energy: -40.314
bonds (distance) P-C4' energy: -42.355
flat angles C4'-P-C4' energy: -45.250
flat angles P-C4'-P energy: -27.816
tors. eta vs tors. theta energy: -59.465
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -691.177195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.177195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.827801 (E_RNA)
where:
Base-Base interactions energy: -483.486
where: short stacking energy: -198.886
Base-Backbone interact. energy: -0.052
local terms energy: -208.289237
where:
bonds (distance) C4'-P energy: -40.223
bonds (distance) P-C4' energy: -37.071
flat angles C4'-P-C4' energy: -42.324
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -60.339
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: 3, replica: 7
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -681.207908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.207908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.549311 (E_RNA)
where:
Base-Base interactions energy: -474.371
where: short stacking energy: -199.046
Base-Backbone interact. energy: -0.386
local terms energy: -206.793094
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -38.070
flat angles C4'-P-C4' energy: -44.601
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -64.961
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: 4, replica: 6
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -660.967273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.967273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.386943 (E_RNA)
where:
Base-Base interactions energy: -456.060
where: short stacking energy: -194.209
Base-Backbone interact. energy: 0.771
local terms energy: -206.098010
where:
bonds (distance) C4'-P energy: -33.979
bonds (distance) P-C4' energy: -39.112
flat angles C4'-P-C4' energy: -47.838
flat angles P-C4'-P energy: -28.121
tors. eta vs tors. theta energy: -57.047
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: 9
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -640.441526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.441526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.517242 (E_RNA)
where:
Base-Base interactions energy: -444.899
where: short stacking energy: -183.821
Base-Backbone interact. energy: -0.282
local terms energy: -197.336754
where:
bonds (distance) C4'-P energy: -33.840
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -42.300
flat angles P-C4'-P energy: -30.753
tors. eta vs tors. theta energy: -59.528
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: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -640.529421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.529421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.409693 (E_RNA)
where:
Base-Base interactions energy: -457.462
where: short stacking energy: -193.063
Base-Backbone interact. energy: 0.266
local terms energy: -184.213087
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -40.186
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -59.879
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -617.365564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.365564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.653294 (E_RNA)
where:
Base-Base interactions energy: -425.453
where: short stacking energy: -176.374
Base-Backbone interact. energy: -0.670
local terms energy: -191.530243
where:
bonds (distance) C4'-P energy: -31.679
bonds (distance) P-C4' energy: -37.267
flat angles C4'-P-C4' energy: -40.928
flat angles P-C4'-P energy: -27.648
tors. eta vs tors. theta energy: -54.009
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: 4
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -593.234413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.234413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.691667 (E_RNA)
where:
Base-Base interactions energy: -404.630
where: short stacking energy: -171.095
Base-Backbone interact. energy: -0.821
local terms energy: -189.240299
where:
bonds (distance) C4'-P energy: -36.211
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -40.526
flat angles P-C4'-P energy: -31.015
tors. eta vs tors. theta energy: -54.864
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -559.570556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.570556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.973777 (E_RNA)
where:
Base-Base interactions energy: -404.988
where: short stacking energy: -162.249
Base-Backbone interact. energy: -1.405
local terms energy: -154.581044
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -39.290
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -43.884
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -568.871143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.871143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.886476 (E_RNA)
where:
Base-Base interactions energy: -393.002
where: short stacking energy: -159.419
Base-Backbone interact. energy: -0.496
local terms energy: -176.388350
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -38.459
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -28.214
tors. eta vs tors. theta energy: -45.178
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: 1, replica: 10
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -686.553231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.553231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.721663 (E_RNA)
where:
Base-Base interactions energy: -464.550
where: short stacking energy: -195.009
Base-Backbone interact. energy: -0.649
local terms energy: -221.522963
where:
bonds (distance) C4'-P energy: -39.926
bonds (distance) P-C4' energy: -42.941
flat angles C4'-P-C4' energy: -47.399
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -63.086
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: 2, replica: 7
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -694.762928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.762928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.935463 (E_RNA)
where:
Base-Base interactions energy: -491.726
where: short stacking energy: -191.744
Base-Backbone interact. energy: -0.244
local terms energy: -202.965182
where:
bonds (distance) C4'-P energy: -38.696
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -43.102
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -61.448
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: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -670.069344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.932486 (E_RNA)
where:
Base-Base interactions energy: -465.809
where: short stacking energy: -196.284
Base-Backbone interact. energy: 2.102
local terms energy: -207.225859
where:
bonds (distance) C4'-P energy: -39.550
bonds (distance) P-C4' energy: -37.586
flat angles C4'-P-C4' energy: -40.890
flat angles P-C4'-P energy: -31.844
tors. eta vs tors. theta energy: -57.355
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -652.610795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.610795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.245205 (E_RNA)
where:
Base-Base interactions energy: -460.804
where: short stacking energy: -184.809
Base-Backbone interact. energy: -1.158
local terms energy: -191.283056
where:
bonds (distance) C4'-P energy: -32.893
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -43.523
flat angles P-C4'-P energy: -28.223
tors. eta vs tors. theta energy: -57.893
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: 6
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -650.683635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.683635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.080638 (E_RNA)
where:
Base-Base interactions energy: -454.553
where: short stacking energy: -179.105
Base-Backbone interact. energy: -0.757
local terms energy: -196.770783
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -37.978
flat angles C4'-P-C4' energy: -45.310
flat angles P-C4'-P energy: -29.024
tors. eta vs tors. theta energy: -54.564
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -634.293374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.111880 (E_RNA)
where:
Base-Base interactions energy: -435.690
where: short stacking energy: -179.045
Base-Backbone interact. energy: -0.050
local terms energy: -199.371158
where:
bonds (distance) C4'-P energy: -48.939
bonds (distance) P-C4' energy: -39.304
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -54.762
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -606.729371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.729371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.069543 (E_RNA)
where:
Base-Base interactions energy: -428.369
where: short stacking energy: -173.136
Base-Backbone interact. energy: -0.102
local terms energy: -179.597946
where:
bonds (distance) C4'-P energy: -36.215
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -42.176
flat angles P-C4'-P energy: -26.989
tors. eta vs tors. theta energy: -52.344
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: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -601.087580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.087580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.559855 (E_RNA)
where:
Base-Base interactions energy: -406.425
where: short stacking energy: -176.314
Base-Backbone interact. energy: 1.149
local terms energy: -197.283308
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -42.353
flat angles C4'-P-C4' energy: -45.400
flat angles P-C4'-P energy: -28.718
tors. eta vs tors. theta energy: -54.241
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -579.439745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.439745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.308309 (E_RNA)
where:
Base-Base interactions energy: -404.761
where: short stacking energy: -160.087
Base-Backbone interact. energy: -0.714
local terms energy: -174.832933
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -42.359
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -53.900
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: 10, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -557.638811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.638811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.547398 (E_RNA)
where:
Base-Base interactions energy: -381.861
where: short stacking energy: -150.317
Base-Backbone interact. energy: 0.141
local terms energy: -176.827197
where:
bonds (distance) C4'-P energy: -29.449
bonds (distance) P-C4' energy: -43.094
flat angles C4'-P-C4' energy: -36.536
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -41.853
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -693.925474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.925474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.579487 (E_RNA)
where:
Base-Base interactions energy: -487.050
where: short stacking energy: -191.347
Base-Backbone interact. energy: -0.319
local terms energy: -207.210796
where:
bonds (distance) C4'-P energy: -34.487
bonds (distance) P-C4' energy: -41.686
flat angles C4'-P-C4' energy: -41.762
flat angles P-C4'-P energy: -32.339
tors. eta vs tors. theta energy: -56.937
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -686.854051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.854051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.648842 (E_RNA)
where:
Base-Base interactions energy: -475.663
where: short stacking energy: -204.869
Base-Backbone interact. energy: 0.182
local terms energy: -212.167996
where:
bonds (distance) C4'-P energy: -41.142
bonds (distance) P-C4' energy: -37.883
flat angles C4'-P-C4' energy: -41.812
flat angles P-C4'-P energy: -34.718
tors. eta vs tors. theta energy: -56.612
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: 3, replica: 2
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -678.861787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.861787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.278403 (E_RNA)
where:
Base-Base interactions energy: -470.781
where: short stacking energy: -204.178
Base-Backbone interact. energy: -1.234
local terms energy: -207.263464
where:
bonds (distance) C4'-P energy: -39.515
bonds (distance) P-C4' energy: -40.661
flat angles C4'-P-C4' energy: -40.276
flat angles P-C4'-P energy: -31.828
tors. eta vs tors. theta energy: -54.984
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: 9
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -653.550582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.550582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.522265 (E_RNA)
where:
Base-Base interactions energy: -459.108
where: short stacking energy: -197.483
Base-Backbone interact. energy: -1.154
local terms energy: -194.260225
where:
bonds (distance) C4'-P energy: -32.556
bonds (distance) P-C4' energy: -36.880
flat angles C4'-P-C4' energy: -42.125
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -56.936
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: 5, replica: 6
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -654.921854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.921854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.371404 (E_RNA)
where:
Base-Base interactions energy: -455.779
where: short stacking energy: -177.739
Base-Backbone interact. energy: -1.491
local terms energy: -198.102116
where:
bonds (distance) C4'-P energy: -37.266
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -46.611
flat angles P-C4'-P energy: -31.740
tors. eta vs tors. theta energy: -52.885
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -637.440752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.440752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.034812 (E_RNA)
where:
Base-Base interactions energy: -442.503
where: short stacking energy: -187.550
Base-Backbone interact. energy: -0.173
local terms energy: -195.358476
where:
bonds (distance) C4'-P energy: -32.863
bonds (distance) P-C4' energy: -36.768
flat angles C4'-P-C4' energy: -40.427
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -61.405
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -640.570872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.570872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.132672 (E_RNA)
where:
Base-Base interactions energy: -449.913
where: short stacking energy: -174.583
Base-Backbone interact. energy: 1.002
local terms energy: -192.222343
where:
bonds (distance) C4'-P energy: -36.080
bonds (distance) P-C4' energy: -36.142
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -58.784
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: 1
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -591.720486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.720486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.532285 (E_RNA)
where:
Base-Base interactions energy: -413.218
where: short stacking energy: -180.917
Base-Backbone interact. energy: -1.755
local terms energy: -177.559367
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -33.593
flat angles C4'-P-C4' energy: -38.371
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -52.467
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: 9, replica: 4
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -596.903534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.903534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.123281 (E_RNA)
where:
Base-Base interactions energy: -410.836
where: short stacking energy: -166.148
Base-Backbone interact. energy: -0.409
local terms energy: -185.878167
where:
bonds (distance) C4'-P energy: -32.156
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -39.677
flat angles P-C4'-P energy: -27.798
tors. eta vs tors. theta energy: -55.026
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: 10, replica: 5
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -571.061530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.061530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.901417 (E_RNA)
where:
Base-Base interactions energy: -407.680
where: short stacking energy: -165.724
Base-Backbone interact. energy: -0.366
local terms energy: -163.854681
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -29.899
tors. eta vs tors. theta energy: -41.687
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: 1, replica: 10
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -698.023327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.023327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.494946 (E_RNA)
where:
Base-Base interactions energy: -480.022
where: short stacking energy: -201.690
Base-Backbone interact. energy: -0.704
local terms energy: -217.768107
where:
bonds (distance) C4'-P energy: -42.829
bonds (distance) P-C4' energy: -40.026
flat angles C4'-P-C4' energy: -46.545
flat angles P-C4'-P energy: -32.259
tors. eta vs tors. theta energy: -56.109
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: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -684.796217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.796217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.556852 (E_RNA)
where:
Base-Base interactions energy: -470.352
where: short stacking energy: -194.479
Base-Backbone interact. energy: 0.127
local terms energy: -215.332074
where:
bonds (distance) C4'-P energy: -40.124
bonds (distance) P-C4' energy: -48.270
flat angles C4'-P-C4' energy: -41.777
flat angles P-C4'-P energy: -30.946
tors. eta vs tors. theta energy: -54.215
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -680.570354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.570354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.997727 (E_RNA)
where:
Base-Base interactions energy: -471.725
where: short stacking energy: -193.459
Base-Backbone interact. energy: -0.605
local terms energy: -208.667750
where:
bonds (distance) C4'-P energy: -33.100
bonds (distance) P-C4' energy: -41.861
flat angles C4'-P-C4' energy: -43.321
flat angles P-C4'-P energy: -29.757
tors. eta vs tors. theta energy: -60.629
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: 6
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -664.444500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.444500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.219903 (E_RNA)
where:
Base-Base interactions energy: -456.665
where: short stacking energy: -186.123
Base-Backbone interact. energy: 1.561
local terms energy: -210.115665
where:
bonds (distance) C4'-P energy: -37.461
bonds (distance) P-C4' energy: -41.573
flat angles C4'-P-C4' energy: -44.834
flat angles P-C4'-P energy: -30.516
tors. eta vs tors. theta energy: -55.732
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: 5, replica: 9
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -646.585427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.585427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.004238 (E_RNA)
where:
Base-Base interactions energy: -451.277
where: short stacking energy: -181.140
Base-Backbone interact. energy: -0.465
local terms energy: -195.262572
where:
bonds (distance) C4'-P energy: -36.734
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -35.755
flat angles P-C4'-P energy: -29.150
tors. eta vs tors. theta energy: -56.730
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -655.749182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.749182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.036229 (E_RNA)
where:
Base-Base interactions energy: -449.317
where: short stacking energy: -183.899
Base-Backbone interact. energy: 1.960
local terms energy: -208.679647
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -39.126
flat angles C4'-P-C4' energy: -46.496
flat angles P-C4'-P energy: -30.706
tors. eta vs tors. theta energy: -61.336
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: 453
Temperature: 1.200000
Total energy: -617.009607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.056699 (E_RNA)
where:
Base-Base interactions energy: -430.670
where: short stacking energy: -175.147
Base-Backbone interact. energy: -0.170
local terms energy: -187.216418
where:
bonds (distance) C4'-P energy: -36.134
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -56.875
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -602.923667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.923667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.395308 (E_RNA)
where:
Base-Base interactions energy: -431.456
where: short stacking energy: -170.631
Base-Backbone interact. energy: -0.390
local terms energy: -171.549182
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -37.754
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -54.163
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: 1
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -581.528008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.528008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.772125 (E_RNA)
where:
Base-Base interactions energy: -403.199
where: short stacking energy: -162.700
Base-Backbone interact. energy: 4.370
local terms energy: -183.943628
where:
bonds (distance) C4'-P energy: -38.878
bonds (distance) P-C4' energy: -35.720
flat angles C4'-P-C4' energy: -44.872
flat angles P-C4'-P energy: -16.263
tors. eta vs tors. theta energy: -48.211
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: 5
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -562.136382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.136382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.500802 (E_RNA)
where:
Base-Base interactions energy: -406.072
where: short stacking energy: -159.177
Base-Backbone interact. energy: -0.991
local terms energy: -157.438057
where:
bonds (distance) C4'-P energy: -24.378
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -36.046
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -692.960039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.960039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.301308 (E_RNA)
where:
Base-Base interactions energy: -471.132
where: short stacking energy: -202.151
Base-Backbone interact. energy: -0.347
local terms energy: -221.822045
where:
bonds (distance) C4'-P energy: -37.513
bonds (distance) P-C4' energy: -45.619
flat angles C4'-P-C4' energy: -47.138
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -64.867
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: 10
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -689.968846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.968846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.346430 (E_RNA)
where:
Base-Base interactions energy: -477.815
where: short stacking energy: -191.639
Base-Backbone interact. energy: -0.860
local terms energy: -211.671519
where:
bonds (distance) C4'-P energy: -41.631
bonds (distance) P-C4' energy: -40.335
flat angles C4'-P-C4' energy: -46.446
flat angles P-C4'-P energy: -28.626
tors. eta vs tors. theta energy: -54.634
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: 3, replica: 6
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -668.275177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.726478 (E_RNA)
where:
Base-Base interactions energy: -462.611
where: short stacking energy: -179.058
Base-Backbone interact. energy: -0.475
local terms energy: -205.640557
where:
bonds (distance) C4'-P energy: -36.516
bonds (distance) P-C4' energy: -42.387
flat angles C4'-P-C4' energy: -45.969
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -54.751
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -656.736016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.441895 (E_RNA)
where:
Base-Base interactions energy: -456.003
where: short stacking energy: -187.143
Base-Backbone interact. energy: -0.778
local terms energy: -200.661017
where:
bonds (distance) C4'-P energy: -38.338
bonds (distance) P-C4' energy: -42.435
flat angles C4'-P-C4' energy: -36.090
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -59.657
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: 5, replica: 3
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -651.306700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.776506 (E_RNA)
where:
Base-Base interactions energy: -448.650
where: short stacking energy: -191.045
Base-Backbone interact. energy: -0.464
local terms energy: -202.662072
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -44.585
flat angles P-C4'-P energy: -29.951
tors. eta vs tors. theta energy: -60.537
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -630.586137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.586137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.072334 (E_RNA)
where:
Base-Base interactions energy: -436.562
where: short stacking energy: -180.570
Base-Backbone interact. energy: -0.304
local terms energy: -194.206527
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -39.780
flat angles C4'-P-C4' energy: -44.542
flat angles P-C4'-P energy: -26.607
tors. eta vs tors. theta energy: -55.345
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -614.342900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.342900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.720710 (E_RNA)
where:
Base-Base interactions energy: -433.318
where: short stacking energy: -168.218
Base-Backbone interact. energy: -0.926
local terms energy: -180.476444
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -33.596
flat angles C4'-P-C4' energy: -37.867
flat angles P-C4'-P energy: -30.157
tors. eta vs tors. theta energy: -50.910
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: 4
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -575.802699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.802699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.138006 (E_RNA)
where:
Base-Base interactions energy: -404.904
where: short stacking energy: -166.523
Base-Backbone interact. energy: 1.049
local terms energy: -172.282813
where:
bonds (distance) C4'-P energy: -30.417
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -37.170
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -561.704977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.704977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.170568 (E_RNA)
where:
Base-Base interactions energy: -388.649
where: short stacking energy: -152.817
Base-Backbone interact. energy: 1.526
local terms energy: -176.048021
where:
bonds (distance) C4'-P energy: -35.942
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -37.334
flat angles P-C4'-P energy: -27.001
tors. eta vs tors. theta energy: -45.545
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: 10, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -530.211126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.211126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.089813 (E_RNA)
where:
Base-Base interactions energy: -380.199
where: short stacking energy: -153.558
Base-Backbone interact. energy: -0.391
local terms energy: -152.499435
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -23.108
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -44.804
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -696.131730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.131730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.365320 (E_RNA)
where:
Base-Base interactions energy: -477.845
where: short stacking energy: -205.428
Base-Backbone interact. energy: -0.076
local terms energy: -218.444737
where:
bonds (distance) C4'-P energy: -36.821
bonds (distance) P-C4' energy: -41.621
flat angles C4'-P-C4' energy: -43.745
flat angles P-C4'-P energy: -33.399
tors. eta vs tors. theta energy: -62.859
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: 2, replica: 10
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -682.273855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.273855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.682713 (E_RNA)
where:
Base-Base interactions energy: -490.010
where: short stacking energy: -185.850
Base-Backbone interact. energy: 3.030
local terms energy: -195.702673
where:
bonds (distance) C4'-P energy: -36.109
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -45.896
flat angles P-C4'-P energy: -29.456
tors. eta vs tors. theta energy: -53.592
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -661.767943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.767943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.267983 (E_RNA)
where:
Base-Base interactions energy: -455.373
where: short stacking energy: -189.067
Base-Backbone interact. energy: -0.350
local terms energy: -206.545131
where:
bonds (distance) C4'-P energy: -34.757
bonds (distance) P-C4' energy: -42.544
flat angles C4'-P-C4' energy: -45.644
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -59.941
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: 455
Temperature: 1.050000
Total energy: -667.379511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.379511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.727479 (E_RNA)
where:
Base-Base interactions energy: -472.373
where: short stacking energy: -191.041
Base-Backbone interact. energy: -0.281
local terms energy: -195.074167
where:
bonds (distance) C4'-P energy: -40.819
bonds (distance) P-C4' energy: -33.836
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -28.431
tors. eta vs tors. theta energy: -56.212
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -649.553772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.553772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.429706 (E_RNA)
where:
Base-Base interactions energy: -452.520
where: short stacking energy: -190.000
Base-Backbone interact. energy: -1.155
local terms energy: -196.754488
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -39.406
flat angles C4'-P-C4' energy: -46.564
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -56.489
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: 6, replica: 8
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -619.339021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.339021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.015656 (E_RNA)
where:
Base-Base interactions energy: -429.935
where: short stacking energy: -188.820
Base-Backbone interact. energy: 0.815
local terms energy: -190.895090
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -43.368
flat angles P-C4'-P energy: -30.042
tors. eta vs tors. theta energy: -56.549
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: 7, replica: 9
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -617.025104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.025104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.844084 (E_RNA)
where:
Base-Base interactions energy: -432.325
where: short stacking energy: -177.958
Base-Backbone interact. energy: -0.375
local terms energy: -185.143998
where:
bonds (distance) C4'-P energy: -33.980
bonds (distance) P-C4' energy: -34.472
flat angles C4'-P-C4' energy: -41.852
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -52.792
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: 4
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -586.761160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.761160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.726685 (E_RNA)
where:
Base-Base interactions energy: -403.927
where: short stacking energy: -166.419
Base-Backbone interact. energy: -1.014
local terms energy: -182.786074
where:
bonds (distance) C4'-P energy: -30.282
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -36.038
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -52.236
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: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -522.052453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.052453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.535803 (E_RNA)
where:
Base-Base interactions energy: -357.716
where: short stacking energy: -150.033
Base-Backbone interact. energy: 1.771
local terms energy: -170.591119
where:
bonds (distance) C4'-P energy: -44.055
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -41.487
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -554.226485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.740604 (E_RNA)
where:
Base-Base interactions energy: -395.447
where: short stacking energy: -163.638
Base-Backbone interact. energy: 3.033
local terms energy: -162.325915
where:
bonds (distance) C4'-P energy: -36.091
bonds (distance) P-C4' energy: -32.600
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -41.937
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: 1, replica: 7
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -694.527546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.527546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.869006 (E_RNA)
where:
Base-Base interactions energy: -468.106
where: short stacking energy: -193.822
Base-Backbone interact. energy: 1.628
local terms energy: -228.390808
where:
bonds (distance) C4'-P energy: -44.043
bonds (distance) P-C4' energy: -40.171
flat angles C4'-P-C4' energy: -48.991
flat angles P-C4'-P energy: -35.528
tors. eta vs tors. theta energy: -59.658
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: 10
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -681.967470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.329677 (E_RNA)
where:
Base-Base interactions energy: -479.556
where: short stacking energy: -189.954
Base-Backbone interact. energy: -1.302
local terms energy: -201.471387
where:
bonds (distance) C4'-P energy: -40.400
bonds (distance) P-C4' energy: -41.035
flat angles C4'-P-C4' energy: -42.749
flat angles P-C4'-P energy: -26.662
tors. eta vs tors. theta energy: -50.624
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: 6
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -683.899418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.899418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.108331 (E_RNA)
where:
Base-Base interactions energy: -473.037
where: short stacking energy: -194.198
Base-Backbone interact. energy: -0.279
local terms energy: -211.792193
where:
bonds (distance) C4'-P energy: -36.709
bonds (distance) P-C4' energy: -37.678
flat angles C4'-P-C4' energy: -45.168
flat angles P-C4'-P energy: -31.628
tors. eta vs tors. theta energy: -60.611
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -673.637926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.637926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.980380 (E_RNA)
where:
Base-Base interactions energy: -472.195
where: short stacking energy: -189.739
Base-Backbone interact. energy: -1.992
local terms energy: -199.793344
where:
bonds (distance) C4'-P energy: -41.650
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -44.657
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -60.711
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: 8
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -647.570299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.570299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.814576 (E_RNA)
where:
Base-Base interactions energy: -453.123
where: short stacking energy: -174.901
Base-Backbone interact. energy: -0.212
local terms energy: -195.478911
where:
bonds (distance) C4'-P energy: -41.667
bonds (distance) P-C4' energy: -36.249
flat angles C4'-P-C4' energy: -34.529
flat angles P-C4'-P energy: -28.337
tors. eta vs tors. theta energy: -54.697
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -634.181325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.181325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.785230 (E_RNA)
where:
Base-Base interactions energy: -437.932
where: short stacking energy: -182.218
Base-Backbone interact. energy: -1.451
local terms energy: -195.402885
where:
bonds (distance) C4'-P energy: -36.251
bonds (distance) P-C4' energy: -37.898
flat angles C4'-P-C4' energy: -37.731
flat angles P-C4'-P energy: -28.801
tors. eta vs tors. theta energy: -54.722
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: 4
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -586.322249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.855105 (E_RNA)
where:
Base-Base interactions energy: -400.256
where: short stacking energy: -155.972
Base-Backbone interact. energy: -0.782
local terms energy: -185.816542
where:
bonds (distance) C4'-P energy: -38.728
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -42.705
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -47.130
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: 8, replica: 9
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -620.244876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.727575 (E_RNA)
where:
Base-Base interactions energy: -446.685
where: short stacking energy: -176.646
Base-Backbone interact. energy: -1.018
local terms energy: -173.024767
where:
bonds (distance) C4'-P energy: -36.618
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -28.671
tors. eta vs tors. theta energy: -48.884
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: 5
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -562.805402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.805402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.888550 (E_RNA)
where:
Base-Base interactions energy: -408.967
where: short stacking energy: -156.062
Base-Backbone interact. energy: -0.519
local terms energy: -154.402485
where:
bonds (distance) C4'-P energy: -30.740
bonds (distance) P-C4' energy: -33.591
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -38.078
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: 10, replica: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -539.273405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.273405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.940898 (E_RNA)
where:
Base-Base interactions energy: -396.261
where: short stacking energy: -160.763
Base-Backbone interact. energy: -0.703
local terms energy: -142.976801
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -42.227
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: 7
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -698.021983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.559500 (E_RNA)
where:
Base-Base interactions energy: -488.320
where: short stacking energy: -193.211
Base-Backbone interact. energy: -0.491
local terms energy: -209.748463
where:
bonds (distance) C4'-P energy: -41.358
bonds (distance) P-C4' energy: -37.995
flat angles C4'-P-C4' energy: -44.392
flat angles P-C4'-P energy: -28.692
tors. eta vs tors. theta energy: -57.311
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -672.566633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.566633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.033791 (E_RNA)
where:
Base-Base interactions energy: -454.769
where: short stacking energy: -195.514
Base-Backbone interact. energy: -1.279
local terms energy: -216.985509
where:
bonds (distance) C4'-P energy: -34.622
bonds (distance) P-C4' energy: -40.825
flat angles C4'-P-C4' energy: -50.484
flat angles P-C4'-P energy: -31.818
tors. eta vs tors. theta energy: -59.235
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: 3, replica: 10
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -682.565645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.565645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.988558 (E_RNA)
where:
Base-Base interactions energy: -463.730
where: short stacking energy: -194.370
Base-Backbone interact. energy: -0.463
local terms energy: -218.796059
where:
bonds (distance) C4'-P energy: -38.401
bonds (distance) P-C4' energy: -41.221
flat angles C4'-P-C4' energy: -49.447
flat angles P-C4'-P energy: -28.297
tors. eta vs tors. theta energy: -61.430
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: 3
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -666.840708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.840708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.542642 (E_RNA)
where:
Base-Base interactions energy: -466.174
where: short stacking energy: -201.440
Base-Backbone interact. energy: -0.388
local terms energy: -200.980940
where:
bonds (distance) C4'-P energy: -38.014
bonds (distance) P-C4' energy: -37.706
flat angles C4'-P-C4' energy: -36.929
flat angles P-C4'-P energy: -31.442
tors. eta vs tors. theta energy: -56.891
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -637.688458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.688458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.404383 (E_RNA)
where:
Base-Base interactions energy: -455.857
where: short stacking energy: -181.369
Base-Backbone interact. energy: -0.147
local terms energy: -182.400537
where:
bonds (distance) C4'-P energy: -33.239
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -36.417
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -53.045
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: 6, replica: 4
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -605.306568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.306568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.601206 (E_RNA)
where:
Base-Base interactions energy: -431.575
where: short stacking energy: -177.849
Base-Backbone interact. energy: -0.934
local terms energy: -173.092753
where:
bonds (distance) C4'-P energy: -31.400
bonds (distance) P-C4' energy: -36.461
flat angles C4'-P-C4' energy: -39.644
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -44.178
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -608.362268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.362268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.528907 (E_RNA)
where:
Base-Base interactions energy: -435.307
where: short stacking energy: -162.474
Base-Backbone interact. energy: -0.598
local terms energy: -173.624025
where:
bonds (distance) C4'-P energy: -30.708
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -29.657
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -612.380915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.380915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.106628 (E_RNA)
where:
Base-Base interactions energy: -426.312
where: short stacking energy: -163.186
Base-Backbone interact. energy: -0.669
local terms energy: -186.125829
where:
bonds (distance) C4'-P energy: -39.814
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -42.851
flat angles P-C4'-P energy: -17.916
tors. eta vs tors. theta energy: -52.054
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: 5
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -576.257435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.750365 (E_RNA)
where:
Base-Base interactions energy: -390.438
where: short stacking energy: -165.152
Base-Backbone interact. energy: -0.695
local terms energy: -186.617893
where:
bonds (distance) C4'-P energy: -37.686
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -42.890
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -559.380986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.671449 (E_RNA)
where:
Base-Base interactions energy: -391.199
where: short stacking energy: -145.792
Base-Backbone interact. energy: -0.120
local terms energy: -169.352753
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -41.852
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -50.238
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: 458
Temperature: 0.900000
Total energy: -694.746953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.746953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.445187 (E_RNA)
where:
Base-Base interactions energy: -476.547
where: short stacking energy: -204.690
Base-Backbone interact. energy: -1.171
local terms energy: -217.727003
where:
bonds (distance) C4'-P energy: -38.951
bonds (distance) P-C4' energy: -43.331
flat angles C4'-P-C4' energy: -42.051
flat angles P-C4'-P energy: -30.560
tors. eta vs tors. theta energy: -62.835
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: 2, replica: 7
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -687.211674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.211674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.477976 (E_RNA)
where:
Base-Base interactions energy: -469.331
where: short stacking energy: -192.289
Base-Backbone interact. energy: -1.005
local terms energy: -217.142036
where:
bonds (distance) C4'-P energy: -38.299
bonds (distance) P-C4' energy: -43.150
flat angles C4'-P-C4' energy: -46.213
flat angles P-C4'-P energy: -27.667
tors. eta vs tors. theta energy: -61.812
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: 3, replica: 3
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -665.254125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.254125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.743387 (E_RNA)
where:
Base-Base interactions energy: -459.852
where: short stacking energy: -177.983
Base-Backbone interact. energy: -1.139
local terms energy: -204.751793
where:
bonds (distance) C4'-P energy: -35.892
bonds (distance) P-C4' energy: -39.176
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -33.960
tors. eta vs tors. theta energy: -61.200
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: 4, replica: 10
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -658.468849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.783330 (E_RNA)
where:
Base-Base interactions energy: -456.715
where: short stacking energy: -173.536
Base-Backbone interact. energy: -1.004
local terms energy: -201.064467
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -39.467
flat angles C4'-P-C4' energy: -45.277
flat angles P-C4'-P energy: -31.877
tors. eta vs tors. theta energy: -52.786
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: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -674.622080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.622080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.452714 (E_RNA)
where:
Base-Base interactions energy: -463.220
where: short stacking energy: -194.130
Base-Backbone interact. energy: -1.276
local terms energy: -210.957246
where:
bonds (distance) C4'-P energy: -40.648
bonds (distance) P-C4' energy: -43.396
flat angles C4'-P-C4' energy: -40.354
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -60.998
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -598.553381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.553381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.110392 (E_RNA)
where:
Base-Base interactions energy: -418.295
where: short stacking energy: -173.712
Base-Backbone interact. energy: -1.079
local terms energy: -179.736587
where:
bonds (distance) C4'-P energy: -33.247
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -47.382
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -622.837450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.837450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.898289 (E_RNA)
where:
Base-Base interactions energy: -440.399
where: short stacking energy: -173.661
Base-Backbone interact. energy: -1.420
local terms energy: -182.079603
where:
bonds (distance) C4'-P energy: -18.766
bonds (distance) P-C4' energy: -39.332
flat angles C4'-P-C4' energy: -43.164
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -57.576
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -601.463752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.575640 (E_RNA)
where:
Base-Base interactions energy: -404.101
where: short stacking energy: -166.635
Base-Backbone interact. energy: -1.287
local terms energy: -197.187804
where:
bonds (distance) C4'-P energy: -41.543
bonds (distance) P-C4' energy: -36.399
flat angles C4'-P-C4' energy: -49.206
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -47.412
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: 9, replica: 1
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -579.918036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.918036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.638179 (E_RNA)
where:
Base-Base interactions energy: -414.711
where: short stacking energy: -161.093
Base-Backbone interact. energy: 2.035
local terms energy: -170.962254
where:
bonds (distance) C4'-P energy: -33.971
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -36.998
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -554.561887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.561887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.587591 (E_RNA)
where:
Base-Base interactions energy: -384.630
where: short stacking energy: -143.118
Base-Backbone interact. energy: -0.113
local terms energy: -170.845237
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -38.675
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -47.906
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: 1, replica: 6
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -687.111622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.111622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.932711 (E_RNA)
where:
Base-Base interactions energy: -477.827
where: short stacking energy: -202.184
Base-Backbone interact. energy: -0.377
local terms energy: -209.728811
where:
bonds (distance) C4'-P energy: -41.168
bonds (distance) P-C4' energy: -35.990
flat angles C4'-P-C4' energy: -45.068
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -61.498
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -693.638481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.638481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.307433 (E_RNA)
where:
Base-Base interactions energy: -493.809
where: short stacking energy: -183.415
Base-Backbone interact. energy: -0.073
local terms energy: -200.424760
where:
bonds (distance) C4'-P energy: -35.769
bonds (distance) P-C4' energy: -45.315
flat angles C4'-P-C4' energy: -35.819
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -58.318
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: 7
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -680.698420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.698420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.109065 (E_RNA)
where:
Base-Base interactions energy: -461.970
where: short stacking energy: -195.834
Base-Backbone interact. energy: -0.533
local terms energy: -218.606796
where:
bonds (distance) C4'-P energy: -38.246
bonds (distance) P-C4' energy: -45.451
flat angles C4'-P-C4' energy: -46.331
flat angles P-C4'-P energy: -29.870
tors. eta vs tors. theta energy: -58.708
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -659.377112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.377112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.910014 (E_RNA)
where:
Base-Base interactions energy: -456.903
where: short stacking energy: -183.821
Base-Backbone interact. energy: -0.244
local terms energy: -202.762961
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -45.015
flat angles P-C4'-P energy: -31.490
tors. eta vs tors. theta energy: -56.664
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -640.606006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.606006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.501123 (E_RNA)
where:
Base-Base interactions energy: -443.470
where: short stacking energy: -186.971
Base-Backbone interact. energy: -1.168
local terms energy: -196.863197
where:
bonds (distance) C4'-P energy: -35.823
bonds (distance) P-C4' energy: -36.193
flat angles C4'-P-C4' energy: -44.636
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -58.151
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -643.285238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.285238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.067671 (E_RNA)
where:
Base-Base interactions energy: -454.562
where: short stacking energy: -197.573
Base-Backbone interact. energy: -1.448
local terms energy: -188.057079
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -45.990
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -60.852
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: 4
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -611.157245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.157245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.340402 (E_RNA)
where:
Base-Base interactions energy: -430.658
where: short stacking energy: -170.250
Base-Backbone interact. energy: -0.543
local terms energy: -180.139972
where:
bonds (distance) C4'-P energy: -38.718
bonds (distance) P-C4' energy: -33.417
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -55.016
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: 8, replica: 2
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -634.629385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.629385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.817142 (E_RNA)
where:
Base-Base interactions energy: -439.986
where: short stacking energy: -183.780
Base-Backbone interact. energy: -0.231
local terms energy: -195.600324
where:
bonds (distance) C4'-P energy: -40.018
bonds (distance) P-C4' energy: -36.778
flat angles C4'-P-C4' energy: -41.193
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -54.515
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: 9, replica: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -585.821655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.489638 (E_RNA)
where:
Base-Base interactions energy: -412.759
where: short stacking energy: -166.523
Base-Backbone interact. energy: -0.407
local terms energy: -173.323926
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -36.141
flat angles C4'-P-C4' energy: -37.737
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -46.730
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: 10, replica: 5
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -576.609914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.609914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.216260 (E_RNA)
where:
Base-Base interactions energy: -397.385
where: short stacking energy: -157.752
Base-Backbone interact. energy: 0.558
local terms energy: -180.388600
where:
bonds (distance) C4'-P energy: -37.881
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -42.633
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -48.282
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -708.211994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.211994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.617129 (E_RNA)
where:
Base-Base interactions energy: -493.312
where: short stacking energy: -198.514
Base-Backbone interact. energy: 0.254
local terms energy: -215.559452
where:
bonds (distance) C4'-P energy: -37.685
bonds (distance) P-C4' energy: -44.414
flat angles C4'-P-C4' energy: -44.170
flat angles P-C4'-P energy: -31.823
tors. eta vs tors. theta energy: -57.466
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -687.846036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.846036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.775102 (E_RNA)
where:
Base-Base interactions energy: -470.362
where: short stacking energy: -198.546
Base-Backbone interact. energy: 0.642
local terms energy: -219.054632
where:
bonds (distance) C4'-P energy: -42.066
bonds (distance) P-C4' energy: -40.536
flat angles C4'-P-C4' energy: -43.907
flat angles P-C4'-P energy: -29.078
tors. eta vs tors. theta energy: -63.468
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -673.400434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.176751 (E_RNA)
where:
Base-Base interactions energy: -475.187
where: short stacking energy: -191.578
Base-Backbone interact. energy: -0.676
local terms energy: -198.314171
where:
bonds (distance) C4'-P energy: -34.611
bonds (distance) P-C4' energy: -35.904
flat angles C4'-P-C4' energy: -41.698
flat angles P-C4'-P energy: -30.546
tors. eta vs tors. theta energy: -55.556
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: 4, replica: 8
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -662.655223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.655223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.089383 (E_RNA)
where:
Base-Base interactions energy: -452.511
where: short stacking energy: -193.377
Base-Backbone interact. energy: -1.131
local terms energy: -209.447525
where:
bonds (distance) C4'-P energy: -39.233
bonds (distance) P-C4' energy: -44.717
flat angles C4'-P-C4' energy: -42.510
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -57.428
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: 10
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -641.425611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.425611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.488904 (E_RNA)
where:
Base-Base interactions energy: -448.929
where: short stacking energy: -174.887
Base-Backbone interact. energy: -0.649
local terms energy: -192.911292
where:
bonds (distance) C4'-P energy: -38.812
bonds (distance) P-C4' energy: -35.920
flat angles C4'-P-C4' energy: -44.225
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -625.051885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.201273 (E_RNA)
where:
Base-Base interactions energy: -440.761
where: short stacking energy: -181.208
Base-Backbone interact. energy: -1.424
local terms energy: -184.016678
where:
bonds (distance) C4'-P energy: -31.739
bonds (distance) P-C4' energy: -33.966
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -54.154
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: 460
Temperature: 1.200000
Total energy: -607.006186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.006186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.900467 (E_RNA)
where:
Base-Base interactions energy: -417.674
where: short stacking energy: -169.220
Base-Backbone interact. energy: -0.496
local terms energy: -189.730850
where:
bonds (distance) C4'-P energy: -34.279
bonds (distance) P-C4' energy: -39.085
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -29.425
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -598.450768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.450768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.876366 (E_RNA)
where:
Base-Base interactions energy: -425.257
where: short stacking energy: -169.207
Base-Backbone interact. energy: -1.327
local terms energy: -172.292890
where:
bonds (distance) C4'-P energy: -29.784
bonds (distance) P-C4' energy: -38.331
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -45.894
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: 9, replica: 5
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -591.144863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.144863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.411244 (E_RNA)
where:
Base-Base interactions energy: -396.583
where: short stacking energy: -159.364
Base-Backbone interact. energy: 2.570
local terms energy: -198.398854
where:
bonds (distance) C4'-P energy: -36.559
bonds (distance) P-C4' energy: -36.448
flat angles C4'-P-C4' energy: -40.303
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -55.099
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -560.791555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.149026 (E_RNA)
where:
Base-Base interactions energy: -400.571
where: short stacking energy: -160.627
Base-Backbone interact. energy: 1.653
local terms energy: -163.230843
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -36.755
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -691.422102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.422102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.027496 (E_RNA)
where:
Base-Base interactions energy: -487.257
where: short stacking energy: -189.232
Base-Backbone interact. energy: -0.739
local terms energy: -204.031726
where:
bonds (distance) C4'-P energy: -40.305
bonds (distance) P-C4' energy: -45.203
flat angles C4'-P-C4' energy: -37.812
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -56.650
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -693.266135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.266135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.450090 (E_RNA)
where:
Base-Base interactions energy: -482.255
where: short stacking energy: -190.529
Base-Backbone interact. energy: -0.597
local terms energy: -210.598089
where:
bonds (distance) C4'-P energy: -42.376
bonds (distance) P-C4' energy: -35.117
flat angles C4'-P-C4' energy: -39.893
flat angles P-C4'-P energy: -30.785
tors. eta vs tors. theta energy: -62.427
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -680.195323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.195323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.705426 (E_RNA)
where:
Base-Base interactions energy: -472.882
where: short stacking energy: -202.737
Base-Backbone interact. energy: 2.922
local terms energy: -210.745866
where:
bonds (distance) C4'-P energy: -43.850
bonds (distance) P-C4' energy: -38.961
flat angles C4'-P-C4' energy: -46.292
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -60.563
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: 10
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -658.760049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.760049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.020026 (E_RNA)
where:
Base-Base interactions energy: -452.144
where: short stacking energy: -187.427
Base-Backbone interact. energy: -0.371
local terms energy: -206.505131
where:
bonds (distance) C4'-P energy: -41.438
bonds (distance) P-C4' energy: -38.269
flat angles C4'-P-C4' energy: -44.184
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -55.320
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: 8
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -644.043562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.043562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.328768 (E_RNA)
where:
Base-Base interactions energy: -441.247
where: short stacking energy: -178.562
Base-Backbone interact. energy: 0.454
local terms energy: -203.535781
where:
bonds (distance) C4'-P energy: -37.804
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -47.567
flat angles P-C4'-P energy: -31.202
tors. eta vs tors. theta energy: -56.741
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: 6, replica: 4
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -607.359870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.962981 (E_RNA)
where:
Base-Base interactions energy: -429.972
where: short stacking energy: -172.554
Base-Backbone interact. energy: 1.426
local terms energy: -179.417185
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -54.098
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: 7, replica: 9
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -625.475122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.475122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.722227 (E_RNA)
where:
Base-Base interactions energy: -441.295
where: short stacking energy: -178.030
Base-Backbone interact. energy: -1.221
local terms energy: -186.206483
where:
bonds (distance) C4'-P energy: -32.837
bonds (distance) P-C4' energy: -31.313
flat angles C4'-P-C4' energy: -40.286
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -53.858
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -612.249094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.249094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.922955 (E_RNA)
where:
Base-Base interactions energy: -423.110
where: short stacking energy: -167.656
Base-Backbone interact. energy: -0.243
local terms energy: -189.570008
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -36.696
flat angles C4'-P-C4' energy: -37.640
flat angles P-C4'-P energy: -32.768
tors. eta vs tors. theta energy: -52.928
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: 2
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -590.255508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.255508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.979535 (E_RNA)
where:
Base-Base interactions energy: -414.769
where: short stacking energy: -163.758
Base-Backbone interact. energy: -0.712
local terms energy: -175.498851
where:
bonds (distance) C4'-P energy: -33.181
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -38.891
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -53.498
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -566.570017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.570017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.828110 (E_RNA)
where:
Base-Base interactions energy: -403.273
where: short stacking energy: -164.750
Base-Backbone interact. energy: 1.143
local terms energy: -165.697830
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -34.737
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -47.331
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: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -702.190454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.190454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.893371 (E_RNA)
where:
Base-Base interactions energy: -479.228
where: short stacking energy: -209.607
Base-Backbone interact. energy: -2.079
local terms energy: -221.585855
where:
bonds (distance) C4'-P energy: -41.496
bonds (distance) P-C4' energy: -40.160
flat angles C4'-P-C4' energy: -45.335
flat angles P-C4'-P energy: -34.293
tors. eta vs tors. theta energy: -60.302
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: 6
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -701.385297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.021880 (E_RNA)
where:
Base-Base interactions energy: -481.019
where: short stacking energy: -202.145
Base-Backbone interact. energy: -0.696
local terms energy: -220.307091
where:
bonds (distance) C4'-P energy: -30.920
bonds (distance) P-C4' energy: -46.236
flat angles C4'-P-C4' energy: -48.910
flat angles P-C4'-P energy: -32.872
tors. eta vs tors. theta energy: -61.370
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: 3
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -676.587678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.883697 (E_RNA)
where:
Base-Base interactions energy: -466.321
where: short stacking energy: -177.287
Base-Backbone interact. energy: -0.809
local terms energy: -209.753185
where:
bonds (distance) C4'-P energy: -38.228
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -44.729
flat angles P-C4'-P energy: -32.867
tors. eta vs tors. theta energy: -57.258
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: 10
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -656.046302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.046302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.593397 (E_RNA)
where:
Base-Base interactions energy: -450.067
where: short stacking energy: -179.116
Base-Backbone interact. energy: -0.254
local terms energy: -206.273014
where:
bonds (distance) C4'-P energy: -37.247
bonds (distance) P-C4' energy: -39.550
flat angles C4'-P-C4' energy: -42.982
flat angles P-C4'-P energy: -31.682
tors. eta vs tors. theta energy: -54.812
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: 8
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -635.287273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.287273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.575332 (E_RNA)
where:
Base-Base interactions energy: -437.035
where: short stacking energy: -178.426
Base-Backbone interact. energy: -0.271
local terms energy: -198.268785
where:
bonds (distance) C4'-P energy: -40.795
bonds (distance) P-C4' energy: -34.924
flat angles C4'-P-C4' energy: -39.327
flat angles P-C4'-P energy: -28.326
tors. eta vs tors. theta energy: -54.896
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: 462
Temperature: 1.150000
Total energy: -620.217443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.383127 (E_RNA)
where:
Base-Base interactions energy: -421.637
where: short stacking energy: -180.722
Base-Backbone interact. energy: -0.282
local terms energy: -198.464084
where:
bonds (distance) C4'-P energy: -34.320
bonds (distance) P-C4' energy: -36.701
flat angles C4'-P-C4' energy: -45.596
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -57.542
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: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -618.997610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.997610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.384105 (E_RNA)
where:
Base-Base interactions energy: -432.742
where: short stacking energy: -177.967
Base-Backbone interact. energy: 1.323
local terms energy: -187.965647
where:
bonds (distance) C4'-P energy: -35.923
bonds (distance) P-C4' energy: -36.486
flat angles C4'-P-C4' energy: -36.623
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -53.514
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: 8, replica: 9
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -589.034026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.611732 (E_RNA)
where:
Base-Base interactions energy: -400.843
where: short stacking energy: -163.719
Base-Backbone interact. energy: -0.406
local terms energy: -189.362623
where:
bonds (distance) C4'-P energy: -38.686
bonds (distance) P-C4' energy: -38.272
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -29.102
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -601.734623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.734623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.510958 (E_RNA)
where:
Base-Base interactions energy: -423.492
where: short stacking energy: -159.308
Base-Backbone interact. energy: 1.477
local terms energy: -180.496502
where:
bonds (distance) C4'-P energy: -35.268
bonds (distance) P-C4' energy: -33.470
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -50.594
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -584.885184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.885184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.723635 (E_RNA)
where:
Base-Base interactions energy: -412.720
where: short stacking energy: -172.904
Base-Backbone interact. energy: -1.091
local terms energy: -171.912976
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -40.642
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -41.956
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: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -703.501265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.501265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.983683 (E_RNA)
where:
Base-Base interactions energy: -483.089
where: short stacking energy: -200.333
Base-Backbone interact. energy: -0.641
local terms energy: -220.253973
where:
bonds (distance) C4'-P energy: -41.432
bonds (distance) P-C4' energy: -44.680
flat angles C4'-P-C4' energy: -49.893
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -59.805
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -691.755015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.755015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.249525 (E_RNA)
where:
Base-Base interactions energy: -484.435
where: short stacking energy: -194.605
Base-Backbone interact. energy: -0.528
local terms energy: -207.286070
where:
bonds (distance) C4'-P energy: -38.028
bonds (distance) P-C4' energy: -41.725
flat angles C4'-P-C4' energy: -40.527
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -62.159
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: 3
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -676.496865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.496865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.975840 (E_RNA)
where:
Base-Base interactions energy: -478.072
where: short stacking energy: -190.113
Base-Backbone interact. energy: -0.060
local terms energy: -198.843168
where:
bonds (distance) C4'-P energy: -36.394
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -40.226
flat angles P-C4'-P energy: -31.213
tors. eta vs tors. theta energy: -60.788
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: 10
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -669.711375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.711375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.293060 (E_RNA)
where:
Base-Base interactions energy: -455.308
where: short stacking energy: -186.215
Base-Backbone interact. energy: -0.102
local terms energy: -214.883581
where:
bonds (distance) C4'-P energy: -40.170
bonds (distance) P-C4' energy: -37.603
flat angles C4'-P-C4' energy: -43.680
flat angles P-C4'-P energy: -29.956
tors. eta vs tors. theta energy: -63.475
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -649.973034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.973034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.234041 (E_RNA)
where:
Base-Base interactions energy: -458.664
where: short stacking energy: -187.918
Base-Backbone interact. energy: -0.153
local terms energy: -193.417198
where:
bonds (distance) C4'-P energy: -33.519
bonds (distance) P-C4' energy: -42.919
flat angles C4'-P-C4' energy: -43.236
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -51.540
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: 6, replica: 5
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -634.002654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.002654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.390884 (E_RNA)
where:
Base-Base interactions energy: -454.280
where: short stacking energy: -186.387
Base-Backbone interact. energy: -0.326
local terms energy: -179.785490
where:
bonds (distance) C4'-P energy: -38.759
bonds (distance) P-C4' energy: -33.143
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -54.403
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: 4
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -609.662898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.662898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.886979 (E_RNA)
where:
Base-Base interactions energy: -437.249
where: short stacking energy: -188.146
Base-Backbone interact. energy: -0.259
local terms energy: -173.379077
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -54.768
Dist. restrs. and SS energy: 1.224 (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: 2
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -634.557546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.557546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.483305 (E_RNA)
where:
Base-Base interactions energy: -445.378
where: short stacking energy: -179.277
Base-Backbone interact. energy: 0.273
local terms energy: -190.378212
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -36.063
flat angles C4'-P-C4' energy: -41.348
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -59.875
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: 9, replica: 9
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -569.310359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.310359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.810693 (E_RNA)
where:
Base-Base interactions energy: -422.174
where: short stacking energy: -160.751
Base-Backbone interact. energy: 0.063
local terms energy: -149.700217
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -33.611
flat angles C4'-P-C4' energy: -24.732
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -47.047
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -578.987854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.987854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.719865 (E_RNA)
where:
Base-Base interactions energy: -399.159
where: short stacking energy: -169.196
Base-Backbone interact. energy: -1.153
local terms energy: -179.408557
where:
bonds (distance) C4'-P energy: -36.857
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -36.700
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -50.279
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -699.521604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.521604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.986409 (E_RNA)
where:
Base-Base interactions energy: -486.515
where: short stacking energy: -188.029
Base-Backbone interact. energy: 0.911
local terms energy: -214.382348
where:
bonds (distance) C4'-P energy: -45.158
bonds (distance) P-C4' energy: -43.371
flat angles C4'-P-C4' energy: -40.559
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -56.463
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: 7
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -698.961729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.379140 (E_RNA)
where:
Base-Base interactions energy: -479.874
where: short stacking energy: -200.816
Base-Backbone interact. energy: -0.262
local terms energy: -219.243288
where:
bonds (distance) C4'-P energy: -45.045
bonds (distance) P-C4' energy: -40.342
flat angles C4'-P-C4' energy: -44.066
flat angles P-C4'-P energy: -32.992
tors. eta vs tors. theta energy: -56.798
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: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -672.948233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.948233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.504836 (E_RNA)
where:
Base-Base interactions energy: -467.943
where: short stacking energy: -195.237
Base-Backbone interact. energy: -0.701
local terms energy: -204.860255
where:
bonds (distance) C4'-P energy: -37.332
bonds (distance) P-C4' energy: -42.205
flat angles C4'-P-C4' energy: -41.375
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -58.011
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -662.468251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.468251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.078084 (E_RNA)
where:
Base-Base interactions energy: -449.642
where: short stacking energy: -187.988
Base-Backbone interact. energy: -1.913
local terms energy: -211.522964
where:
bonds (distance) C4'-P energy: -43.126
bonds (distance) P-C4' energy: -38.311
flat angles C4'-P-C4' energy: -45.423
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -58.639
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: 5, replica: 8
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -648.349615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.349615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.573668 (E_RNA)
where:
Base-Base interactions energy: -451.314
where: short stacking energy: -186.590
Base-Backbone interact. energy: -1.194
local terms energy: -196.066238
where:
bonds (distance) C4'-P energy: -35.905
bonds (distance) P-C4' energy: -35.855
flat angles C4'-P-C4' energy: -37.320
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -60.913
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: 5
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -643.134389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.134389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.442668 (E_RNA)
where:
Base-Base interactions energy: -443.570
where: short stacking energy: -175.972
Base-Backbone interact. energy: -0.012
local terms energy: -199.860209
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -42.748
flat angles C4'-P-C4' energy: -41.573
flat angles P-C4'-P energy: -30.442
tors. eta vs tors. theta energy: -54.477
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: 2
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -620.826938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.199441 (E_RNA)
where:
Base-Base interactions energy: -432.762
where: short stacking energy: -173.728
Base-Backbone interact. energy: -1.095
local terms energy: -187.342330
where:
bonds (distance) C4'-P energy: -37.344
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -38.430
flat angles P-C4'-P energy: -28.182
tors. eta vs tors. theta energy: -54.000
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -589.188026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.914010 (E_RNA)
where:
Base-Base interactions energy: -419.055
where: short stacking energy: -167.382
Base-Backbone interact. energy: 0.502
local terms energy: -171.361369
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -55.491
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: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -576.052005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.052005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.106389 (E_RNA)
where:
Base-Base interactions energy: -409.293
where: short stacking energy: -164.348
Base-Backbone interact. energy: -0.755
local terms energy: -168.058530
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -38.976
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -48.534
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -562.047415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.047415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.864216 (E_RNA)
where:
Base-Base interactions energy: -398.715
where: short stacking energy: -162.761
Base-Backbone interact. energy: -0.568
local terms energy: -165.581084
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -40.944
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -41.153
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: 1, replica: 6
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -700.873678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.873678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.487890 (E_RNA)
where:
Base-Base interactions energy: -479.374
where: short stacking energy: -192.804
Base-Backbone interact. energy: 0.569
local terms energy: -222.682235
where:
bonds (distance) C4'-P energy: -38.178
bonds (distance) P-C4' energy: -44.321
flat angles C4'-P-C4' energy: -50.285
flat angles P-C4'-P energy: -33.505
tors. eta vs tors. theta energy: -56.394
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -693.058152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.058152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.502319 (E_RNA)
where:
Base-Base interactions energy: -477.450
where: short stacking energy: -187.248
Base-Backbone interact. energy: -1.409
local terms energy: -214.643198
where:
bonds (distance) C4'-P energy: -40.616
bonds (distance) P-C4' energy: -37.019
flat angles C4'-P-C4' energy: -43.412
flat angles P-C4'-P energy: -33.384
tors. eta vs tors. theta energy: -60.213
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -666.686683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.686683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.170697 (E_RNA)
where:
Base-Base interactions energy: -475.956
where: short stacking energy: -198.285
Base-Backbone interact. energy: -0.179
local terms energy: -191.035878
where:
bonds (distance) C4'-P energy: -39.471
bonds (distance) P-C4' energy: -37.250
flat angles C4'-P-C4' energy: -40.908
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -53.009
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: 8
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -662.258335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.258335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.560197 (E_RNA)
where:
Base-Base interactions energy: -449.555
where: short stacking energy: -182.059
Base-Backbone interact. energy: -0.128
local terms energy: -212.877083
where:
bonds (distance) C4'-P energy: -41.559
bonds (distance) P-C4' energy: -39.398
flat angles C4'-P-C4' energy: -43.511
flat angles P-C4'-P energy: -30.384
tors. eta vs tors. theta energy: -58.025
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: 10
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -646.879340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.200471 (E_RNA)
where:
Base-Base interactions energy: -446.716
where: short stacking energy: -191.285
Base-Backbone interact. energy: -0.155
local terms energy: -200.329916
where:
bonds (distance) C4'-P energy: -36.357
bonds (distance) P-C4' energy: -35.680
flat angles C4'-P-C4' energy: -45.833
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -60.157
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: 5
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -628.436895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.436895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.817271 (E_RNA)
where:
Base-Base interactions energy: -447.534
where: short stacking energy: -183.152
Base-Backbone interact. energy: -0.438
local terms energy: -180.845048
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -40.887
flat angles P-C4'-P energy: -31.435
tors. eta vs tors. theta energy: -45.518
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: 2
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -624.383657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.570805 (E_RNA)
where:
Base-Base interactions energy: -428.411
where: short stacking energy: -168.173
Base-Backbone interact. energy: -0.734
local terms energy: -196.426195
where:
bonds (distance) C4'-P energy: -39.528
bonds (distance) P-C4' energy: -38.999
flat angles C4'-P-C4' energy: -41.951
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -54.460
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: 8, replica: 4
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -589.491914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.347625 (E_RNA)
where:
Base-Base interactions energy: -415.172
where: short stacking energy: -170.872
Base-Backbone interact. energy: 0.234
local terms energy: -175.409331
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -40.625
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -50.578
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: 9, replica: 1
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -564.372487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.306334 (E_RNA)
where:
Base-Base interactions energy: -379.544
where: short stacking energy: -150.075
Base-Backbone interact. energy: -0.281
local terms energy: -185.481543
where:
bonds (distance) C4'-P energy: -41.620
bonds (distance) P-C4' energy: -36.355
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -49.943
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: 10, replica: 9
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -548.971419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.971419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.190698 (E_RNA)
where:
Base-Base interactions energy: -394.009
where: short stacking energy: -147.224
Base-Backbone interact. energy: -1.562
local terms energy: -155.619443
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -46.380
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -700.911478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.911478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.571773 (E_RNA)
where:
Base-Base interactions energy: -486.524
where: short stacking energy: -191.005
Base-Backbone interact. energy: -0.693
local terms energy: -214.354177
where:
bonds (distance) C4'-P energy: -38.631
bonds (distance) P-C4' energy: -35.019
flat angles C4'-P-C4' energy: -45.909
flat angles P-C4'-P energy: -36.011
tors. eta vs tors. theta energy: -58.784
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -685.948384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.948384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.501975 (E_RNA)
where:
Base-Base interactions energy: -481.487
where: short stacking energy: -197.509
Base-Backbone interact. energy: -0.115
local terms energy: -204.900476
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -42.394
flat angles C4'-P-C4' energy: -44.538
flat angles P-C4'-P energy: -28.741
tors. eta vs tors. theta energy: -58.349
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: 3, replica: 8
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -667.369020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.094238 (E_RNA)
where:
Base-Base interactions energy: -455.752
where: short stacking energy: -177.760
Base-Backbone interact. energy: -0.785
local terms energy: -211.557610
where:
bonds (distance) C4'-P energy: -38.132
bonds (distance) P-C4' energy: -44.109
flat angles C4'-P-C4' energy: -46.771
flat angles P-C4'-P energy: -27.618
tors. eta vs tors. theta energy: -54.928
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -661.336617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.336617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.797415 (E_RNA)
where:
Base-Base interactions energy: -458.321
where: short stacking energy: -184.885
Base-Backbone interact. energy: -0.764
local terms energy: -202.712099
where:
bonds (distance) C4'-P energy: -42.876
bonds (distance) P-C4' energy: -37.055
flat angles C4'-P-C4' energy: -39.889
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -55.732
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: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -650.702184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.702184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.475660 (E_RNA)
where:
Base-Base interactions energy: -446.174
where: short stacking energy: -196.662
Base-Backbone interact. energy: -1.585
local terms energy: -203.716880
where:
bonds (distance) C4'-P energy: -32.873
bonds (distance) P-C4' energy: -41.172
flat angles C4'-P-C4' energy: -43.052
flat angles P-C4'-P energy: -29.761
tors. eta vs tors. theta energy: -56.859
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: 6, replica: 5
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -627.838843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.838843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.428990 (E_RNA)
where:
Base-Base interactions energy: -430.655
where: short stacking energy: -181.403
Base-Backbone interact. energy: -0.445
local terms energy: -197.328979
where:
bonds (distance) C4'-P energy: -39.135
bonds (distance) P-C4' energy: -34.835
flat angles C4'-P-C4' energy: -40.437
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -57.239
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: 7, replica: 2
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -628.756163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.669556 (E_RNA)
where:
Base-Base interactions energy: -434.569
where: short stacking energy: -176.472
Base-Backbone interact. energy: 0.073
local terms energy: -195.173099
where:
bonds (distance) C4'-P energy: -39.534
bonds (distance) P-C4' energy: -41.835
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -51.430
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: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -576.164042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.164042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.742838 (E_RNA)
where:
Base-Base interactions energy: -401.720
where: short stacking energy: -155.386
Base-Backbone interact. energy: -0.666
local terms energy: -174.357409
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -45.260
flat angles P-C4'-P energy: -27.776
tors. eta vs tors. theta energy: -42.710
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: 466
Temperature: 1.300000
Total energy: -617.566224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.566224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.978307 (E_RNA)
where:
Base-Base interactions energy: -435.930
where: short stacking energy: -171.247
Base-Backbone interact. energy: 0.408
local terms energy: -182.456902
where:
bonds (distance) C4'-P energy: -40.025
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -38.449
flat angles P-C4'-P energy: -26.288
tors. eta vs tors. theta energy: -53.208
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: 10, replica: 1
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -557.096887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.096887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.532438 (E_RNA)
where:
Base-Base interactions energy: -389.021
where: short stacking energy: -156.869
Base-Backbone interact. energy: -0.055
local terms energy: -169.456894
where:
bonds (distance) C4'-P energy: -36.542
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -701.676933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.676933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.116979 (E_RNA)
where:
Base-Base interactions energy: -478.557
where: short stacking energy: -196.031
Base-Backbone interact. energy: -1.952
local terms energy: -221.607800
where:
bonds (distance) C4'-P energy: -39.889
bonds (distance) P-C4' energy: -42.400
flat angles C4'-P-C4' energy: -48.461
flat angles P-C4'-P energy: -33.103
tors. eta vs tors. theta energy: -57.755
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -708.010800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.010800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.367563 (E_RNA)
where:
Base-Base interactions energy: -504.796
where: short stacking energy: -191.327
Base-Backbone interact. energy: -0.540
local terms energy: -203.031637
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -46.108
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -64.041
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: 467
Temperature: 1.000000
Total energy: -681.866348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.866348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.311465 (E_RNA)
where:
Base-Base interactions energy: -466.139
where: short stacking energy: -191.153
Base-Backbone interact. energy: -0.354
local terms energy: -215.818943
where:
bonds (distance) C4'-P energy: -42.261
bonds (distance) P-C4' energy: -39.540
flat angles C4'-P-C4' energy: -45.000
flat angles P-C4'-P energy: -29.055
tors. eta vs tors. theta energy: -59.964
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: 10
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -677.495878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.495878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.179061 (E_RNA)
where:
Base-Base interactions energy: -460.559
where: short stacking energy: -188.092
Base-Backbone interact. energy: -0.618
local terms energy: -217.002047
where:
bonds (distance) C4'-P energy: -41.980
bonds (distance) P-C4' energy: -39.541
flat angles C4'-P-C4' energy: -44.686
flat angles P-C4'-P energy: -31.973
tors. eta vs tors. theta energy: -58.822
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -655.879606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.879606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.766307 (E_RNA)
where:
Base-Base interactions energy: -456.434
where: short stacking energy: -192.538
Base-Backbone interact. energy: -0.233
local terms energy: -200.099052
where:
bonds (distance) C4'-P energy: -35.869
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -42.549
flat angles P-C4'-P energy: -31.530
tors. eta vs tors. theta energy: -61.337
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -625.630584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.630584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.062110 (E_RNA)
where:
Base-Base interactions energy: -452.712
where: short stacking energy: -179.675
Base-Backbone interact. energy: -0.493
local terms energy: -172.856873
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -34.142
flat angles C4'-P-C4' energy: -36.725
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -50.229
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -618.101156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.101156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.620324 (E_RNA)
where:
Base-Base interactions energy: -432.632
where: short stacking energy: -177.300
Base-Backbone interact. energy: -0.123
local terms energy: -185.865528
where:
bonds (distance) C4'-P energy: -36.263
bonds (distance) P-C4' energy: -30.177
flat angles C4'-P-C4' energy: -41.088
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -55.786
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -599.439502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.439502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.333251 (E_RNA)
where:
Base-Base interactions energy: -402.748
where: short stacking energy: -165.248
Base-Backbone interact. energy: -1.833
local terms energy: -195.752219
where:
bonds (distance) C4'-P energy: -36.749
bonds (distance) P-C4' energy: -35.085
flat angles C4'-P-C4' energy: -38.317
flat angles P-C4'-P energy: -30.214
tors. eta vs tors. theta energy: -55.387
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: 9, replica: 4
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -621.199180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.199180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.873917 (E_RNA)
where:
Base-Base interactions energy: -431.548
where: short stacking energy: -175.330
Base-Backbone interact. energy: -0.562
local terms energy: -189.764021
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -35.020
flat angles C4'-P-C4' energy: -43.500
flat angles P-C4'-P energy: -28.062
tors. eta vs tors. theta energy: -53.454
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -579.915891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.915891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.867446 (E_RNA)
where:
Base-Base interactions energy: -405.630
where: short stacking energy: -167.303
Base-Backbone interact. energy: -0.674
local terms energy: -174.564043
where:
bonds (distance) C4'-P energy: -36.776
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -26.848
tors. eta vs tors. theta energy: -49.513
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: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -693.191925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.191925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.384508 (E_RNA)
where:
Base-Base interactions energy: -480.034
where: short stacking energy: -198.087
Base-Backbone interact. energy: -0.492
local terms energy: -212.858633
where:
bonds (distance) C4'-P energy: -37.882
bonds (distance) P-C4' energy: -35.614
flat angles C4'-P-C4' energy: -45.148
flat angles P-C4'-P energy: -32.101
tors. eta vs tors. theta energy: -62.114
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: 8
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -704.812348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.372869 (E_RNA)
where:
Base-Base interactions energy: -492.736
where: short stacking energy: -189.657
Base-Backbone interact. energy: -1.458
local terms energy: -211.179278
where:
bonds (distance) C4'-P energy: -43.039
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -43.940
flat angles P-C4'-P energy: -28.530
tors. eta vs tors. theta energy: -59.128
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -670.587875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.587875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.212747 (E_RNA)
where:
Base-Base interactions energy: -452.614
where: short stacking energy: -196.798
Base-Backbone interact. energy: -0.523
local terms energy: -218.075174
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -44.468
flat angles C4'-P-C4' energy: -49.470
flat angles P-C4'-P energy: -34.558
tors. eta vs tors. theta energy: -56.152
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -663.606791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.591779 (E_RNA)
where:
Base-Base interactions energy: -452.482
where: short stacking energy: -184.369
Base-Backbone interact. energy: -0.021
local terms energy: -212.088771
where:
bonds (distance) C4'-P energy: -42.760
bonds (distance) P-C4' energy: -36.855
flat angles C4'-P-C4' energy: -42.502
flat angles P-C4'-P energy: -30.196
tors. eta vs tors. theta energy: -59.776
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -654.883351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.369637 (E_RNA)
where:
Base-Base interactions energy: -445.804
where: short stacking energy: -182.479
Base-Backbone interact. energy: 0.029
local terms energy: -209.594171
where:
bonds (distance) C4'-P energy: -40.050
bonds (distance) P-C4' energy: -40.810
flat angles C4'-P-C4' energy: -44.609
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -57.363
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -635.882652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.882652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.545539 (E_RNA)
where:
Base-Base interactions energy: -434.993
where: short stacking energy: -171.908
Base-Backbone interact. energy: -0.213
local terms energy: -201.339800
where:
bonds (distance) C4'-P energy: -40.074
bonds (distance) P-C4' energy: -41.712
flat angles C4'-P-C4' energy: -38.075
flat angles P-C4'-P energy: -27.884
tors. eta vs tors. theta energy: -53.595
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: 9
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -624.111190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.111190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.063139 (E_RNA)
where:
Base-Base interactions energy: -440.577
where: short stacking energy: -183.114
Base-Backbone interact. energy: -0.108
local terms energy: -184.377774
where:
bonds (distance) C4'-P energy: -36.701
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -43.699
flat angles P-C4'-P energy: -15.741
tors. eta vs tors. theta energy: -60.018
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: 8, replica: 5
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -610.141483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.811070 (E_RNA)
where:
Base-Base interactions energy: -425.232
where: short stacking energy: -173.404
Base-Backbone interact. energy: -0.689
local terms energy: -184.890234
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -40.630
flat angles C4'-P-C4' energy: -37.640
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -54.069
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: 9, replica: 4
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -603.798593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.798593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.748053 (E_RNA)
where:
Base-Base interactions energy: -407.270
where: short stacking energy: -174.404
Base-Backbone interact. energy: -0.141
local terms energy: -197.337410
where:
bonds (distance) C4'-P energy: -38.565
bonds (distance) P-C4' energy: -35.711
flat angles C4'-P-C4' energy: -38.605
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -58.254
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: 468
Temperature: 1.350000
Total energy: -589.517862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.517862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.065939 (E_RNA)
where:
Base-Base interactions energy: -414.637
where: short stacking energy: -170.651
Base-Backbone interact. energy: -0.420
local terms energy: -175.008617
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -38.440
flat angles C4'-P-C4' energy: -37.362
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -43.877
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: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -705.257325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.257325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.440749 (E_RNA)
where:
Base-Base interactions energy: -494.113
where: short stacking energy: -201.701
Base-Backbone interact. energy: 0.228
local terms energy: -211.555864
where:
bonds (distance) C4'-P energy: -40.974
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -46.582
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -64.973
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: 2, replica: 8
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -691.309280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.309280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.014396 (E_RNA)
where:
Base-Base interactions energy: -480.684
where: short stacking energy: -190.160
Base-Backbone interact. energy: -0.108
local terms energy: -211.222446
where:
bonds (distance) C4'-P energy: -39.275
bonds (distance) P-C4' energy: -43.635
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -33.038
tors. eta vs tors. theta energy: -60.781
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -683.801608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.801608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.331330 (E_RNA)
where:
Base-Base interactions energy: -466.574
where: short stacking energy: -194.562
Base-Backbone interact. energy: -0.839
local terms energy: -216.918463
where:
bonds (distance) C4'-P energy: -40.492
bonds (distance) P-C4' energy: -39.515
flat angles C4'-P-C4' energy: -44.018
flat angles P-C4'-P energy: -34.125
tors. eta vs tors. theta energy: -58.769
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -669.134662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.134662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.326388 (E_RNA)
where:
Base-Base interactions energy: -461.695
where: short stacking energy: -190.920
Base-Backbone interact. energy: -0.905
local terms energy: -206.726127
where:
bonds (distance) C4'-P energy: -35.794
bonds (distance) P-C4' energy: -36.896
flat angles C4'-P-C4' energy: -44.382
flat angles P-C4'-P energy: -32.060
tors. eta vs tors. theta energy: -57.594
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: 5, replica: 3
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -632.267719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.267719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.068537 (E_RNA)
where:
Base-Base interactions energy: -448.329
where: short stacking energy: -187.147
Base-Backbone interact. energy: 1.421
local terms energy: -186.160382
where:
bonds (distance) C4'-P energy: -40.204
bonds (distance) P-C4' energy: -32.318
flat angles C4'-P-C4' energy: -40.612
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -48.995
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -630.057781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.057781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.531631 (E_RNA)
where:
Base-Base interactions energy: -447.295
where: short stacking energy: -181.784
Base-Backbone interact. energy: -1.584
local terms energy: -181.653230
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -34.153
flat angles C4'-P-C4' energy: -36.794
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -58.095
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: 2
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -621.796970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.796970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.219057 (E_RNA)
where:
Base-Base interactions energy: -429.946
where: short stacking energy: -171.420
Base-Backbone interact. energy: -0.133
local terms energy: -192.140216
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -35.829
flat angles C4'-P-C4' energy: -43.488
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -59.180
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: 4
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -601.579197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.579197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.144862 (E_RNA)
where:
Base-Base interactions energy: -423.725
where: short stacking energy: -172.348
Base-Backbone interact. energy: -0.511
local terms energy: -178.908322
where:
bonds (distance) C4'-P energy: -34.909
bonds (distance) P-C4' energy: -35.566
flat angles C4'-P-C4' energy: -33.041
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -53.116
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -608.087736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.087736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.593103 (E_RNA)
where:
Base-Base interactions energy: -430.717
where: short stacking energy: -169.993
Base-Backbone interact. energy: 0.516
local terms energy: -178.392176
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -41.150
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -50.621
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: 1
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -577.547992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.547992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.919184 (E_RNA)
where:
Base-Base interactions energy: -400.678
where: short stacking energy: -166.421
Base-Backbone interact. energy: -0.808
local terms energy: -176.433647
where:
bonds (distance) C4'-P energy: -33.018
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -41.881
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -49.729
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: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -699.352158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.171758 (E_RNA)
where:
Base-Base interactions energy: -481.473
where: short stacking energy: -202.846
Base-Backbone interact. energy: -1.422
local terms energy: -217.276795
where:
bonds (distance) C4'-P energy: -39.570
bonds (distance) P-C4' energy: -43.128
flat angles C4'-P-C4' energy: -45.344
flat angles P-C4'-P energy: -30.466
tors. eta vs tors. theta energy: -58.768
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: 2, replica: 8
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -689.817990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.817990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.407814 (E_RNA)
where:
Base-Base interactions energy: -465.294
where: short stacking energy: -194.899
Base-Backbone interact. energy: 0.170
local terms energy: -225.283561
where:
bonds (distance) C4'-P energy: -42.352
bonds (distance) P-C4' energy: -40.397
flat angles C4'-P-C4' energy: -45.659
flat angles P-C4'-P energy: -33.244
tors. eta vs tors. theta energy: -63.632
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: 470
Temperature: 1.000000
Total energy: -659.794740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.794740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.225379 (E_RNA)
where:
Base-Base interactions energy: -456.696
where: short stacking energy: -186.151
Base-Backbone interact. energy: -0.238
local terms energy: -203.291066
where:
bonds (distance) C4'-P energy: -38.249
bonds (distance) P-C4' energy: -34.398
flat angles C4'-P-C4' energy: -45.044
flat angles P-C4'-P energy: -26.621
tors. eta vs tors. theta energy: -58.978
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: 10
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -668.299267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.725921 (E_RNA)
where:
Base-Base interactions energy: -468.428
where: short stacking energy: -176.543
Base-Backbone interact. energy: -0.666
local terms energy: -199.631746
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -42.434
flat angles C4'-P-C4' energy: -39.264
flat angles P-C4'-P energy: -35.962
tors. eta vs tors. theta energy: -51.524
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: 5, replica: 9
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -646.748877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.748877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.489679 (E_RNA)
where:
Base-Base interactions energy: -440.807
where: short stacking energy: -179.706
Base-Backbone interact. energy: -0.091
local terms energy: -206.591639
where:
bonds (distance) C4'-P energy: -40.445
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -44.303
flat angles P-C4'-P energy: -36.182
tors. eta vs tors. theta energy: -56.322
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -625.355668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.355668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.170745 (E_RNA)
where:
Base-Base interactions energy: -448.583
where: short stacking energy: -170.746
Base-Backbone interact. energy: -1.506
local terms energy: -176.081300
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -45.344
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -608.524994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.321383 (E_RNA)
where:
Base-Base interactions energy: -422.317
where: short stacking energy: -170.656
Base-Backbone interact. energy: -0.913
local terms energy: -186.091208
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -38.907
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -52.759
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: 2
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -623.148406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.148406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.943298 (E_RNA)
where:
Base-Base interactions energy: -425.185
where: short stacking energy: -176.854
Base-Backbone interact. energy: -1.272
local terms energy: -197.485500
where:
bonds (distance) C4'-P energy: -38.113
bonds (distance) P-C4' energy: -36.716
flat angles C4'-P-C4' energy: -45.502
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -59.785
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -582.890088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.890088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.504259 (E_RNA)
where:
Base-Base interactions energy: -405.347
where: short stacking energy: -178.047
Base-Backbone interact. energy: -0.745
local terms energy: -178.412769
where:
bonds (distance) C4'-P energy: -33.186
bonds (distance) P-C4' energy: -36.855
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -54.870
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -568.820718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.820718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.734143 (E_RNA)
where:
Base-Base interactions energy: -398.070
where: short stacking energy: -161.003
Base-Backbone interact. energy: -0.642
local terms energy: -171.021945
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -37.732
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -53.005
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: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -710.628527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.628527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.410439 (E_RNA)
where:
Base-Base interactions energy: -492.668
where: short stacking energy: -199.740
Base-Backbone interact. energy: -0.236
local terms energy: -218.506336
where:
bonds (distance) C4'-P energy: -38.938
bonds (distance) P-C4' energy: -43.452
flat angles C4'-P-C4' energy: -43.110
flat angles P-C4'-P energy: -33.900
tors. eta vs tors. theta energy: -59.107
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: 6
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -676.097840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.256997 (E_RNA)
where:
Base-Base interactions energy: -471.077
where: short stacking energy: -184.625
Base-Backbone interact. energy: -0.462
local terms energy: -204.718074
where:
bonds (distance) C4'-P energy: -42.941
bonds (distance) P-C4' energy: -40.092
flat angles C4'-P-C4' energy: -42.475
flat angles P-C4'-P energy: -29.728
tors. eta vs tors. theta energy: -49.482
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: 8
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -672.900479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.900479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.075353 (E_RNA)
where:
Base-Base interactions energy: -459.765
where: short stacking energy: -186.419
Base-Backbone interact. energy: -0.009
local terms energy: -213.301248
where:
bonds (distance) C4'-P energy: -40.845
bonds (distance) P-C4' energy: -35.466
flat angles C4'-P-C4' energy: -47.955
flat angles P-C4'-P energy: -27.194
tors. eta vs tors. theta energy: -61.842
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -648.697588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.697588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.929990 (E_RNA)
where:
Base-Base interactions energy: -436.260
where: short stacking energy: -173.899
Base-Backbone interact. energy: -1.966
local terms energy: -211.703932
where:
bonds (distance) C4'-P energy: -44.493
bonds (distance) P-C4' energy: -40.732
flat angles C4'-P-C4' energy: -42.149
flat angles P-C4'-P energy: -34.182
tors. eta vs tors. theta energy: -50.148
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: 5, replica: 10
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -634.223266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.223266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.691813 (E_RNA)
where:
Base-Base interactions energy: -433.603
where: short stacking energy: -180.415
Base-Backbone interact. energy: 0.617
local terms energy: -201.704953
where:
bonds (distance) C4'-P energy: -40.624
bonds (distance) P-C4' energy: -40.257
flat angles C4'-P-C4' energy: -39.225
flat angles P-C4'-P energy: -29.326
tors. eta vs tors. theta energy: -52.272
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -626.585469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.382540 (E_RNA)
where:
Base-Base interactions energy: -438.244
where: short stacking energy: -180.326
Base-Backbone interact. energy: -0.680
local terms energy: -188.459056
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -42.645
flat angles C4'-P-C4' energy: -37.878
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -54.638
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: 3
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -614.979968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.979968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.341828 (E_RNA)
where:
Base-Base interactions energy: -442.314
where: short stacking energy: -179.332
Base-Backbone interact. energy: -0.673
local terms energy: -172.354172
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -36.683
flat angles P-C4'-P energy: -26.100
tors. eta vs tors. theta energy: -56.420
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: 8, replica: 2
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -605.243688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.243688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.659401 (E_RNA)
where:
Base-Base interactions energy: -421.620
where: short stacking energy: -169.760
Base-Backbone interact. energy: -0.532
local terms energy: -183.508193
where:
bonds (distance) C4'-P energy: -41.053
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -31.389
tors. eta vs tors. theta energy: -50.065
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: 5
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -564.339766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.339766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.214036 (E_RNA)
where:
Base-Base interactions energy: -397.702
where: short stacking energy: -161.315
Base-Backbone interact. energy: -0.787
local terms energy: -166.724960
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -28.383
tors. eta vs tors. theta energy: -49.919
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: 1
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -577.798128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.798128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.761729 (E_RNA)
where:
Base-Base interactions energy: -414.798
where: short stacking energy: -166.408
Base-Backbone interact. energy: -0.394
local terms energy: -163.570135
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -37.163
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -49.565
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -696.553887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.553887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.638374 (E_RNA)
where:
Base-Base interactions energy: -484.504
where: short stacking energy: -195.675
Base-Backbone interact. energy: 0.179
local terms energy: -213.313852
where:
bonds (distance) C4'-P energy: -45.888
bonds (distance) P-C4' energy: -38.457
flat angles C4'-P-C4' energy: -44.105
flat angles P-C4'-P energy: -32.335
tors. eta vs tors. theta energy: -52.530
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: 2, replica: 7
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -696.505035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.505035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.957057 (E_RNA)
where:
Base-Base interactions energy: -479.314
where: short stacking energy: -195.090
Base-Backbone interact. energy: -0.019
local terms energy: -217.624074
where:
bonds (distance) C4'-P energy: -38.329
bonds (distance) P-C4' energy: -46.238
flat angles C4'-P-C4' energy: -41.293
flat angles P-C4'-P energy: -27.964
tors. eta vs tors. theta energy: -63.800
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: 8
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -676.613628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.613628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.896885 (E_RNA)
where:
Base-Base interactions energy: -468.525
where: short stacking energy: -194.601
Base-Backbone interact. energy: -0.055
local terms energy: -208.316345
where:
bonds (distance) C4'-P energy: -37.670
bonds (distance) P-C4' energy: -34.941
flat angles C4'-P-C4' energy: -42.854
flat angles P-C4'-P energy: -29.982
tors. eta vs tors. theta energy: -62.869
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -643.973788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.973788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.361220 (E_RNA)
where:
Base-Base interactions energy: -447.005
where: short stacking energy: -181.484
Base-Backbone interact. energy: -0.061
local terms energy: -197.296063
where:
bonds (distance) C4'-P energy: -39.004
bonds (distance) P-C4' energy: -36.170
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -29.235
tors. eta vs tors. theta energy: -55.190
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -640.785770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.244192 (E_RNA)
where:
Base-Base interactions energy: -456.377
where: short stacking energy: -187.490
Base-Backbone interact. energy: 2.123
local terms energy: -186.989746
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -44.740
flat angles C4'-P-C4' energy: -39.035
flat angles P-C4'-P energy: -28.551
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -631.252560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.252560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.753280 (E_RNA)
where:
Base-Base interactions energy: -439.185
where: short stacking energy: -169.653
Base-Backbone interact. energy: -0.977
local terms energy: -191.591258
where:
bonds (distance) C4'-P energy: -35.523
bonds (distance) P-C4' energy: -34.418
flat angles C4'-P-C4' energy: -42.562
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -617.457534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.457534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.476520 (E_RNA)
where:
Base-Base interactions energy: -428.178
where: short stacking energy: -168.398
Base-Backbone interact. energy: -0.038
local terms energy: -190.260098
where:
bonds (distance) C4'-P energy: -37.445
bonds (distance) P-C4' energy: -36.129
flat angles C4'-P-C4' energy: -36.102
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -53.919
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -587.640977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.640977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.339332 (E_RNA)
where:
Base-Base interactions energy: -411.979
where: short stacking energy: -159.924
Base-Backbone interact. energy: -0.417
local terms energy: -175.943104
where:
bonds (distance) C4'-P energy: -33.587
bonds (distance) P-C4' energy: -36.061
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -45.804
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: 9, replica: 1
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -590.467240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.612979 (E_RNA)
where:
Base-Base interactions energy: -407.741
where: short stacking energy: -161.896
Base-Backbone interact. energy: 0.056
local terms energy: -183.927211
where:
bonds (distance) C4'-P energy: -35.882
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -39.889
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -53.725
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: 10, replica: 5
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -535.597292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.597292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.051558 (E_RNA)
where:
Base-Base interactions energy: -365.635
where: short stacking energy: -144.891
Base-Backbone interact. energy: -0.479
local terms energy: -171.937265
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -38.617
flat angles C4'-P-C4' energy: -35.726
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -43.649
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: 1, replica: 6
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -691.628273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.590480 (E_RNA)
where:
Base-Base interactions energy: -488.507
where: short stacking energy: -199.274
Base-Backbone interact. energy: -1.765
local terms energy: -202.318452
where:
bonds (distance) C4'-P energy: -36.400
bonds (distance) P-C4' energy: -38.372
flat angles C4'-P-C4' energy: -46.704
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -54.771
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -681.085801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.085801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.495974 (E_RNA)
where:
Base-Base interactions energy: -480.361
where: short stacking energy: -205.403
Base-Backbone interact. energy: 0.430
local terms energy: -201.565389
where:
bonds (distance) C4'-P energy: -41.839
bonds (distance) P-C4' energy: -36.566
flat angles C4'-P-C4' energy: -36.471
flat angles P-C4'-P energy: -29.351
tors. eta vs tors. theta energy: -57.339
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: 8
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -675.408366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.408366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.664316 (E_RNA)
where:
Base-Base interactions energy: -473.292
where: short stacking energy: -191.241
Base-Backbone interact. energy: -0.090
local terms energy: -202.281731
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -40.418
flat angles C4'-P-C4' energy: -45.727
flat angles P-C4'-P energy: -33.164
tors. eta vs tors. theta energy: -53.779
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: 9
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -655.849267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.849267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.066027 (E_RNA)
where:
Base-Base interactions energy: -471.143
where: short stacking energy: -182.158
Base-Backbone interact. energy: -0.894
local terms energy: -184.028821
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -42.391
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -55.424
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: 4
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -639.015209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.333398 (E_RNA)
where:
Base-Base interactions energy: -441.953
where: short stacking energy: -183.603
Base-Backbone interact. energy: -0.466
local terms energy: -196.914596
where:
bonds (distance) C4'-P energy: -35.377
bonds (distance) P-C4' energy: -40.536
flat angles C4'-P-C4' energy: -41.495
flat angles P-C4'-P energy: -28.902
tors. eta vs tors. theta energy: -50.604
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: 473
Temperature: 1.150000
Total energy: -628.387745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.387745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.037866 (E_RNA)
where:
Base-Base interactions energy: -447.465
where: short stacking energy: -170.933
Base-Backbone interact. energy: -1.653
local terms energy: -179.920052
where:
bonds (distance) C4'-P energy: -35.605
bonds (distance) P-C4' energy: -33.561
flat angles C4'-P-C4' energy: -38.362
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -52.836
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: 7, replica: 10
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -639.800105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.800105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.191861 (E_RNA)
where:
Base-Base interactions energy: -452.194
where: short stacking energy: -181.254
Base-Backbone interact. energy: -0.346
local terms energy: -187.652142
where:
bonds (distance) C4'-P energy: -33.116
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -42.785
flat angles P-C4'-P energy: -27.591
tors. eta vs tors. theta energy: -57.300
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: 2
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -573.288303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.288303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.775757 (E_RNA)
where:
Base-Base interactions energy: -398.263
where: short stacking energy: -165.295
Base-Backbone interact. energy: -0.548
local terms energy: -174.965259
where:
bonds (distance) C4'-P energy: -32.359
bonds (distance) P-C4' energy: -34.941
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -50.120
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -572.538223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.538223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.221591 (E_RNA)
where:
Base-Base interactions energy: -392.818
where: short stacking energy: -159.423
Base-Backbone interact. energy: -0.418
local terms energy: -180.985276
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -38.860
flat angles C4'-P-C4' energy: -40.568
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -47.633
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: 10, replica: 5
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -559.730695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.811945 (E_RNA)
where:
Base-Base interactions energy: -404.549
where: short stacking energy: -155.594
Base-Backbone interact. energy: -0.455
local terms energy: -157.808744
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -34.549
flat angles C4'-P-C4' energy: -30.545
flat angles P-C4'-P energy: -16.878
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -701.023818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.023818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.174712 (E_RNA)
where:
Base-Base interactions energy: -493.588
where: short stacking energy: -198.514
Base-Backbone interact. energy: 3.687
local terms energy: -211.274185
where:
bonds (distance) C4'-P energy: -38.375
bonds (distance) P-C4' energy: -37.987
flat angles C4'-P-C4' energy: -42.187
flat angles P-C4'-P energy: -35.118
tors. eta vs tors. theta energy: -57.608
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: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -676.457120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.457120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.747238 (E_RNA)
where:
Base-Base interactions energy: -471.857
where: short stacking energy: -193.952
Base-Backbone interact. energy: -0.324
local terms energy: -204.565809
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -37.062
flat angles C4'-P-C4' energy: -48.447
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: -57.024
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -666.944125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.944125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.141415 (E_RNA)
where:
Base-Base interactions energy: -462.083
where: short stacking energy: -185.859
Base-Backbone interact. energy: -0.666
local terms energy: -204.392119
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -42.789
flat angles C4'-P-C4' energy: -41.774
flat angles P-C4'-P energy: -32.782
tors. eta vs tors. theta energy: -55.807
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: 8
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -663.026363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.026363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.535768 (E_RNA)
where:
Base-Base interactions energy: -458.864
where: short stacking energy: -194.515
Base-Backbone interact. energy: -1.519
local terms energy: -203.153081
where:
bonds (distance) C4'-P energy: -45.067
bonds (distance) P-C4' energy: -36.503
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -61.501
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -637.751901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.751901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.036396 (E_RNA)
where:
Base-Base interactions energy: -450.798
where: short stacking energy: -177.770
Base-Backbone interact. energy: -0.594
local terms energy: -186.644263
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -34.432
flat angles C4'-P-C4' energy: -43.155
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -54.796
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: 3
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -636.484141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.855955 (E_RNA)
where:
Base-Base interactions energy: -440.550
where: short stacking energy: -186.096
Base-Backbone interact. energy: 0.854
local terms energy: -198.159662
where:
bonds (distance) C4'-P energy: -34.197
bonds (distance) P-C4' energy: -35.357
flat angles C4'-P-C4' energy: -42.269
flat angles P-C4'-P energy: -28.235
tors. eta vs tors. theta energy: -58.102
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -596.152157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.152157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.908073 (E_RNA)
where:
Base-Base interactions energy: -423.291
where: short stacking energy: -152.982
Base-Backbone interact. energy: -0.879
local terms energy: -173.738502
where:
bonds (distance) C4'-P energy: -36.224
bonds (distance) P-C4' energy: -38.433
flat angles C4'-P-C4' energy: -36.283
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -40.937
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -589.552263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.552263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.346972 (E_RNA)
where:
Base-Base interactions energy: -401.520
where: short stacking energy: -162.790
Base-Backbone interact. energy: -1.167
local terms energy: -187.660107
where:
bonds (distance) C4'-P energy: -39.153
bonds (distance) P-C4' energy: -34.592
flat angles C4'-P-C4' energy: -36.717
flat angles P-C4'-P energy: -26.924
tors. eta vs tors. theta energy: -50.275
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: 1
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -587.876662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.876662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.613307 (E_RNA)
where:
Base-Base interactions energy: -393.541
where: short stacking energy: -159.645
Base-Backbone interact. energy: -0.313
local terms energy: -194.759281
where:
bonds (distance) C4'-P energy: -38.679
bonds (distance) P-C4' energy: -37.206
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -32.886
tors. eta vs tors. theta energy: -50.775
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: 5
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -550.198377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.198377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.267110 (E_RNA)
where:
Base-Base interactions energy: -394.673
where: short stacking energy: -157.855
Base-Backbone interact. energy: -0.493
local terms energy: -157.101884
where:
bonds (distance) C4'-P energy: -20.986
bonds (distance) P-C4' energy: -34.853
flat angles C4'-P-C4' energy: -37.240
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -41.983
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -710.680376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.680376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.282011 (E_RNA)
where:
Base-Base interactions energy: -501.864
where: short stacking energy: -197.377
Base-Backbone interact. energy: -1.177
local terms energy: -208.241566
where:
bonds (distance) C4'-P energy: -42.464
bonds (distance) P-C4' energy: -35.619
flat angles C4'-P-C4' energy: -39.106
flat angles P-C4'-P energy: -32.183
tors. eta vs tors. theta energy: -58.870
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: 2, replica: 9
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -681.217771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.217771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.949487 (E_RNA)
where:
Base-Base interactions energy: -481.775
where: short stacking energy: -191.126
Base-Backbone interact. energy: -0.379
local terms energy: -199.795921
where:
bonds (distance) C4'-P energy: -41.696
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -40.538
flat angles P-C4'-P energy: -27.590
tors. eta vs tors. theta energy: -55.638
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: 6
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -669.493574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.493574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.417989 (E_RNA)
where:
Base-Base interactions energy: -467.462
where: short stacking energy: -194.010
Base-Backbone interact. energy: -0.504
local terms energy: -202.452706
where:
bonds (distance) C4'-P energy: -29.727
bonds (distance) P-C4' energy: -43.794
flat angles C4'-P-C4' energy: -46.150
flat angles P-C4'-P energy: -27.756
tors. eta vs tors. theta energy: -55.026
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: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -639.385292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.385292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.773002 (E_RNA)
where:
Base-Base interactions energy: -444.416
where: short stacking energy: -181.835
Base-Backbone interact. energy: -0.537
local terms energy: -194.820516
where:
bonds (distance) C4'-P energy: -39.996
bonds (distance) P-C4' energy: -40.281
flat angles C4'-P-C4' energy: -40.112
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -54.557
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: 8
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -646.557184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.557184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.186822 (E_RNA)
where:
Base-Base interactions energy: -450.045
where: short stacking energy: -180.601
Base-Backbone interact. energy: -1.001
local terms energy: -196.141363
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -45.300
flat angles C4'-P-C4' energy: -41.954
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -51.974
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: 3
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -624.634594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.634594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.957363 (E_RNA)
where:
Base-Base interactions energy: -437.025
where: short stacking energy: -182.154
Base-Backbone interact. energy: -0.635
local terms energy: -187.297299
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -36.033
flat angles C4'-P-C4' energy: -44.759
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -52.470
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -588.973795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.973795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.532157 (E_RNA)
where:
Base-Base interactions energy: -411.828
where: short stacking energy: -163.234
Base-Backbone interact. energy: -0.732
local terms energy: -176.972317
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -39.140
flat angles C4'-P-C4' energy: -36.023
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -48.470
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: 8, replica: 10
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -577.840744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.840744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.484451 (E_RNA)
where:
Base-Base interactions energy: -397.827
where: short stacking energy: -152.732
Base-Backbone interact. energy: -0.306
local terms energy: -180.351769
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -33.967
flat angles C4'-P-C4' energy: -39.118
flat angles P-C4'-P energy: -33.052
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -585.038015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.038015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.544103 (E_RNA)
where:
Base-Base interactions energy: -421.746
where: short stacking energy: -169.243
Base-Backbone interact. energy: -0.262
local terms energy: -164.535768
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -33.848
flat angles C4'-P-C4' energy: -38.467
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -52.833
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -506.100229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.100229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.491487 (E_RNA)
where:
Base-Base interactions energy: -368.226
where: short stacking energy: -151.277
Base-Backbone interact. energy: -0.274
local terms energy: -142.991870
where:
bonds (distance) C4'-P energy: -32.944
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -719.841037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.841037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.100375 (E_RNA)
where:
Base-Base interactions energy: -495.270
where: short stacking energy: -196.209
Base-Backbone interact. energy: 0.401
local terms energy: -225.231857
where:
bonds (distance) C4'-P energy: -41.486
bonds (distance) P-C4' energy: -42.587
flat angles C4'-P-C4' energy: -47.000
flat angles P-C4'-P energy: -37.198
tors. eta vs tors. theta energy: -56.962
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: 2, replica: 7
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -699.793857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.793857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.984224 (E_RNA)
where:
Base-Base interactions energy: -505.894
where: short stacking energy: -193.245
Base-Backbone interact. energy: -0.419
local terms energy: -193.671840
where:
bonds (distance) C4'-P energy: -37.771
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -44.041
flat angles P-C4'-P energy: -29.821
tors. eta vs tors. theta energy: -51.641
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: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -659.236108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.236108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.248856 (E_RNA)
where:
Base-Base interactions energy: -464.041
where: short stacking energy: -189.580
Base-Backbone interact. energy: -0.355
local terms energy: -195.852459
where:
bonds (distance) C4'-P energy: -36.361
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -42.398
flat angles P-C4'-P energy: -29.691
tors. eta vs tors. theta energy: -53.009
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: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -676.568310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.090759 (E_RNA)
where:
Base-Base interactions energy: -463.030
where: short stacking energy: -191.861
Base-Backbone interact. energy: -1.372
local terms energy: -212.688914
where:
bonds (distance) C4'-P energy: -41.321
bonds (distance) P-C4' energy: -46.983
flat angles C4'-P-C4' energy: -36.471
flat angles P-C4'-P energy: -33.173
tors. eta vs tors. theta energy: -54.740
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -652.448683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.448683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.829248 (E_RNA)
where:
Base-Base interactions energy: -440.041
where: short stacking energy: -173.344
Base-Backbone interact. energy: 1.170
local terms energy: -213.958075
where:
bonds (distance) C4'-P energy: -38.354
bonds (distance) P-C4' energy: -41.290
flat angles C4'-P-C4' energy: -47.435
flat angles P-C4'-P energy: -33.931
tors. eta vs tors. theta energy: -52.949
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: 6, replica: 3
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -639.192325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.192325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.983221 (E_RNA)
where:
Base-Base interactions energy: -446.163
where: short stacking energy: -173.721
Base-Backbone interact. energy: -0.609
local terms energy: -193.210296
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -43.515
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -59.438
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: 7, replica: 10
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -601.821490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.821490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.496309 (E_RNA)
where:
Base-Base interactions energy: -423.402
where: short stacking energy: -172.261
Base-Backbone interact. energy: -0.401
local terms energy: -178.693517
where:
bonds (distance) C4'-P energy: -33.190
bonds (distance) P-C4' energy: -31.817
flat angles C4'-P-C4' energy: -37.730
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -52.831
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: 8, replica: 2
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -594.581593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.581593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.907181 (E_RNA)
where:
Base-Base interactions energy: -417.735
where: short stacking energy: -177.288
Base-Backbone interact. energy: 0.280
local terms energy: -179.452241
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -40.650
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -57.353
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -588.025888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.025888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.154975 (E_RNA)
where:
Base-Base interactions energy: -409.836
where: short stacking energy: -175.579
Base-Backbone interact. energy: -0.926
local terms energy: -178.393164
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -36.135
flat angles P-C4'-P energy: -28.746
tors. eta vs tors. theta energy: -55.949
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -514.042845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.042845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.428195 (E_RNA)
where:
Base-Base interactions energy: -347.867
where: short stacking energy: -133.247
Base-Backbone interact. energy: 0.738
local terms energy: -168.298931
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -36.552
flat angles C4'-P-C4' energy: -37.438
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -41.362
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -702.131436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.131436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.520774 (E_RNA)
where:
Base-Base interactions energy: -474.861
where: short stacking energy: -189.520
Base-Backbone interact. energy: -0.166
local terms energy: -227.494091
where:
bonds (distance) C4'-P energy: -44.896
bonds (distance) P-C4' energy: -41.130
flat angles C4'-P-C4' energy: -48.205
flat angles P-C4'-P energy: -34.160
tors. eta vs tors. theta energy: -59.103
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: 7
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -689.979260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.979260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.507577 (E_RNA)
where:
Base-Base interactions energy: -471.871
where: short stacking energy: -205.570
Base-Backbone interact. energy: -0.767
local terms energy: -217.869712
where:
bonds (distance) C4'-P energy: -38.274
bonds (distance) P-C4' energy: -48.072
flat angles C4'-P-C4' energy: -40.759
flat angles P-C4'-P energy: -30.656
tors. eta vs tors. theta energy: -60.109
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -655.577434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.577434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.885701 (E_RNA)
where:
Base-Base interactions energy: -452.804
where: short stacking energy: -186.498
Base-Backbone interact. energy: -0.479
local terms energy: -202.602741
where:
bonds (distance) C4'-P energy: -37.066
bonds (distance) P-C4' energy: -34.827
flat angles C4'-P-C4' energy: -47.098
flat angles P-C4'-P energy: -27.887
tors. eta vs tors. theta energy: -55.724
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: 8
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -661.862852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.862852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.636072 (E_RNA)
where:
Base-Base interactions energy: -442.332
where: short stacking energy: -186.441
Base-Backbone interact. energy: -0.077
local terms energy: -220.226422
where:
bonds (distance) C4'-P energy: -41.368
bonds (distance) P-C4' energy: -42.197
flat angles C4'-P-C4' energy: -46.849
flat angles P-C4'-P energy: -31.179
tors. eta vs tors. theta energy: -58.634
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -647.932829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.932829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.942439 (E_RNA)
where:
Base-Base interactions energy: -438.279
where: short stacking energy: -189.651
Base-Backbone interact. energy: 1.123
local terms energy: -211.786534
where:
bonds (distance) C4'-P energy: -36.166
bonds (distance) P-C4' energy: -42.254
flat angles C4'-P-C4' energy: -48.106
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -59.145
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: 6, replica: 3
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -644.551777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.551777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.259127 (E_RNA)
where:
Base-Base interactions energy: -463.767
where: short stacking energy: -179.058
Base-Backbone interact. energy: -1.470
local terms energy: -180.021830
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -33.300
flat angles C4'-P-C4' energy: -36.350
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -53.206
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -619.491517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.491517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.579735 (E_RNA)
where:
Base-Base interactions energy: -430.039
where: short stacking energy: -172.735
Base-Backbone interact. energy: -0.005
local terms energy: -190.535095
where:
bonds (distance) C4'-P energy: -43.088
bonds (distance) P-C4' energy: -32.743
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -54.275
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: 8, replica: 1
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -602.747253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.747253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.873123 (E_RNA)
where:
Base-Base interactions energy: -402.176
where: short stacking energy: -164.927
Base-Backbone interact. energy: 0.036
local terms energy: -201.733614
where:
bonds (distance) C4'-P energy: -36.908
bonds (distance) P-C4' energy: -42.742
flat angles C4'-P-C4' energy: -41.621
flat angles P-C4'-P energy: -27.463
tors. eta vs tors. theta energy: -53.000
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: 9, replica: 2
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -604.519239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.519239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.824495 (E_RNA)
where:
Base-Base interactions energy: -429.920
where: short stacking energy: -187.727
Base-Backbone interact. energy: -1.669
local terms energy: -174.235062
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -30.786
flat angles C4'-P-C4' energy: -38.956
flat angles P-C4'-P energy: -28.440
tors. eta vs tors. theta energy: -51.520
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -521.069099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.069099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.106562 (E_RNA)
where:
Base-Base interactions energy: -358.467
where: short stacking energy: -144.977
Base-Backbone interact. energy: -1.030
local terms energy: -170.609452
where:
bonds (distance) C4'-P energy: -35.345
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -42.166
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -47.659
Dist. restrs. and SS energy: 9.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -694.406368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.617807 (E_RNA)
where:
Base-Base interactions energy: -487.414
where: short stacking energy: -203.058
Base-Backbone interact. energy: -0.613
local terms energy: -206.590267
where:
bonds (distance) C4'-P energy: -39.382
bonds (distance) P-C4' energy: -36.272
flat angles C4'-P-C4' energy: -44.223
flat angles P-C4'-P energy: -28.944
tors. eta vs tors. theta energy: -57.769
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -707.906247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.906247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.435865 (E_RNA)
where:
Base-Base interactions energy: -493.027
where: short stacking energy: -188.920
Base-Backbone interact. energy: 1.878
local terms energy: -217.287202
where:
bonds (distance) C4'-P energy: -41.397
bonds (distance) P-C4' energy: -40.171
flat angles C4'-P-C4' energy: -45.127
flat angles P-C4'-P energy: -29.610
tors. eta vs tors. theta energy: -60.983
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -673.831254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.831254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.319900 (E_RNA)
where:
Base-Base interactions energy: -468.496
where: short stacking energy: -189.687
Base-Backbone interact. energy: -1.253
local terms energy: -204.570490
where:
bonds (distance) C4'-P energy: -39.611
bonds (distance) P-C4' energy: -41.053
flat angles C4'-P-C4' energy: -41.928
flat angles P-C4'-P energy: -29.645
tors. eta vs tors. theta energy: -52.334
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: 4, replica: 8
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -635.774363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.441049 (E_RNA)
where:
Base-Base interactions energy: -444.730
where: short stacking energy: -185.056
Base-Backbone interact. energy: -0.203
local terms energy: -192.507811
where:
bonds (distance) C4'-P energy: -36.653
bonds (distance) P-C4' energy: -42.252
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -54.997
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -651.238071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.238071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.791970 (E_RNA)
where:
Base-Base interactions energy: -458.482
where: short stacking energy: -192.956
Base-Backbone interact. energy: -0.115
local terms energy: -193.194934
where:
bonds (distance) C4'-P energy: -37.368
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -36.423
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -63.789
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: 6
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -639.246127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.246127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.868297 (E_RNA)
where:
Base-Base interactions energy: -459.622
where: short stacking energy: -179.634
Base-Backbone interact. energy: -1.465
local terms energy: -178.781193
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -37.445
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -54.545
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -618.138135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.138135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.618102 (E_RNA)
where:
Base-Base interactions energy: -428.200
where: short stacking energy: -174.973
Base-Backbone interact. energy: -0.268
local terms energy: -190.150182
where:
bonds (distance) C4'-P energy: -40.237
bonds (distance) P-C4' energy: -40.541
flat angles C4'-P-C4' energy: -37.028
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -49.510
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: 10
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -607.721760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.750294 (E_RNA)
where:
Base-Base interactions energy: -427.217
where: short stacking energy: -193.606
Base-Backbone interact. energy: -0.047
local terms energy: -181.485581
where:
bonds (distance) C4'-P energy: -38.712
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -40.916
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -53.532
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: 5
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -514.021063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.021063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.162183 (E_RNA)
where:
Base-Base interactions energy: -365.909
where: short stacking energy: -143.274
Base-Backbone interact. energy: -0.757
local terms energy: -153.495964
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -34.086
flat angles C4'-P-C4' energy: -37.484
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -40.735
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -549.000016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.000016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.834347 (E_RNA)
where:
Base-Base interactions energy: -379.504
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.433
local terms energy: -170.897461
where:
bonds (distance) C4'-P energy: -31.006
bonds (distance) P-C4' energy: -33.005
flat angles C4'-P-C4' energy: -41.855
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -47.989
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -704.820562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.820562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.140033 (E_RNA)
where:
Base-Base interactions energy: -488.362
where: short stacking energy: -187.294
Base-Backbone interact. energy: -2.737
local terms energy: -214.040972
where:
bonds (distance) C4'-P energy: -38.325
bonds (distance) P-C4' energy: -44.504
flat angles C4'-P-C4' energy: -43.639
flat angles P-C4'-P energy: -31.370
tors. eta vs tors. theta energy: -56.202
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: 479
Temperature: 0.950000
Total energy: -694.598349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.598349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.119020 (E_RNA)
where:
Base-Base interactions energy: -475.662
where: short stacking energy: -188.017
Base-Backbone interact. energy: -0.624
local terms energy: -218.833412
where:
bonds (distance) C4'-P energy: -41.063
bonds (distance) P-C4' energy: -43.345
flat angles C4'-P-C4' energy: -42.431
flat angles P-C4'-P energy: -30.701
tors. eta vs tors. theta energy: -61.294
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: 4
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -691.176202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.176202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.521211 (E_RNA)
where:
Base-Base interactions energy: -488.560
where: short stacking energy: -195.666
Base-Backbone interact. energy: -0.769
local terms energy: -202.191951
where:
bonds (distance) C4'-P energy: -31.487
bonds (distance) P-C4' energy: -39.091
flat angles C4'-P-C4' energy: -44.237
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -57.327
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -674.541282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.541282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.315366 (E_RNA)
where:
Base-Base interactions energy: -466.605
where: short stacking energy: -195.040
Base-Backbone interact. energy: 0.777
local terms energy: -209.487278
where:
bonds (distance) C4'-P energy: -31.883
bonds (distance) P-C4' energy: -38.828
flat angles C4'-P-C4' energy: -44.292
flat angles P-C4'-P energy: -34.479
tors. eta vs tors. theta energy: -60.005
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -634.040080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.040080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.668026 (E_RNA)
where:
Base-Base interactions energy: -427.362
where: short stacking energy: -166.852
Base-Backbone interact. energy: -0.617
local terms energy: -206.688491
where:
bonds (distance) C4'-P energy: -36.745
bonds (distance) P-C4' energy: -44.530
flat angles C4'-P-C4' energy: -42.507
flat angles P-C4'-P energy: -34.532
tors. eta vs tors. theta energy: -48.375
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: 6, replica: 1
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -650.293027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.814345 (E_RNA)
where:
Base-Base interactions energy: -449.962
where: short stacking energy: -185.569
Base-Backbone interact. energy: -0.324
local terms energy: -200.528364
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -47.593
flat angles P-C4'-P energy: -30.564
tors. eta vs tors. theta energy: -54.829
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: 6
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -615.606242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.606242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.823446 (E_RNA)
where:
Base-Base interactions energy: -428.387
where: short stacking energy: -174.312
Base-Backbone interact. energy: 2.418
local terms energy: -189.854830
where:
bonds (distance) C4'-P energy: -39.990
bonds (distance) P-C4' energy: -36.070
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -28.830
tors. eta vs tors. theta energy: -50.039
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: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -544.563203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.563203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.345330 (E_RNA)
where:
Base-Base interactions energy: -379.590
where: short stacking energy: -155.376
Base-Backbone interact. energy: -0.794
local terms energy: -165.962083
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -36.445
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -44.914
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: 9, replica: 10
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -585.327006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.327006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.431308 (E_RNA)
where:
Base-Base interactions energy: -408.233
where: short stacking energy: -161.280
Base-Backbone interact. energy: -0.571
local terms energy: -177.627353
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -53.579
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -578.951954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.951954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.780929 (E_RNA)
where:
Base-Base interactions energy: -394.048
where: short stacking energy: -155.131
Base-Backbone interact. energy: -0.667
local terms energy: -185.065962
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -39.554
flat angles C4'-P-C4' energy: -40.161
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -45.972
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: 1, replica: 9
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -704.047607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.047607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.892283 (E_RNA)
where:
Base-Base interactions energy: -482.292
where: short stacking energy: -194.239
Base-Backbone interact. energy: -0.772
local terms energy: -221.828021
where:
bonds (distance) C4'-P energy: -38.401
bonds (distance) P-C4' energy: -43.028
flat angles C4'-P-C4' energy: -45.970
flat angles P-C4'-P energy: -32.860
tors. eta vs tors. theta energy: -61.569
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -694.074255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.074255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.757851 (E_RNA)
where:
Base-Base interactions energy: -481.327
where: short stacking energy: -192.051
Base-Backbone interact. energy: -1.596
local terms energy: -211.835439
where:
bonds (distance) C4'-P energy: -38.284
bonds (distance) P-C4' energy: -41.760
flat angles C4'-P-C4' energy: -44.281
flat angles P-C4'-P energy: -29.250
tors. eta vs tors. theta energy: -58.261
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -677.073354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.408061 (E_RNA)
where:
Base-Base interactions energy: -468.000
where: short stacking energy: -186.637
Base-Backbone interact. energy: -1.512
local terms energy: -207.896519
where:
bonds (distance) C4'-P energy: -42.748
bonds (distance) P-C4' energy: -40.797
flat angles C4'-P-C4' energy: -38.025
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -59.012
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -663.110359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.110359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.499676 (E_RNA)
where:
Base-Base interactions energy: -471.269
where: short stacking energy: -191.414
Base-Backbone interact. energy: 0.421
local terms energy: -192.652277
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -36.002
flat angles C4'-P-C4' energy: -41.049
flat angles P-C4'-P energy: -30.820
tors. eta vs tors. theta energy: -53.724
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: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -654.846688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.846688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.557691 (E_RNA)
where:
Base-Base interactions energy: -454.743
where: short stacking energy: -184.542
Base-Backbone interact. energy: 0.614
local terms energy: -201.427850
where:
bonds (distance) C4'-P energy: -40.480
bonds (distance) P-C4' energy: -41.655
flat angles C4'-P-C4' energy: -46.675
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -51.998
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: 1
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -640.911557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.911557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.467268 (E_RNA)
where:
Base-Base interactions energy: -432.686
where: short stacking energy: -174.568
Base-Backbone interact. energy: -0.358
local terms energy: -208.423171
where:
bonds (distance) C4'-P energy: -43.394
bonds (distance) P-C4' energy: -34.088
flat angles C4'-P-C4' energy: -42.381
flat angles P-C4'-P energy: -31.445
tors. eta vs tors. theta energy: -57.115
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: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -550.416216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.416216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.748194 (E_RNA)
where:
Base-Base interactions energy: -383.443
where: short stacking energy: -150.255
Base-Backbone interact. energy: -0.500
local terms energy: -169.805054
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -43.009
flat angles C4'-P-C4' energy: -42.066
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -41.331
Dist. restrs. and SS energy: 3.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -574.402274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.402274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.042385 (E_RNA)
where:
Base-Base interactions energy: -414.176
where: short stacking energy: -170.589
Base-Backbone interact. energy: -0.007
local terms energy: -162.858808
where:
bonds (distance) C4'-P energy: -23.363
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -37.487
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -53.450
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: 9, replica: 2
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -595.850400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.850400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.479602 (E_RNA)
where:
Base-Base interactions energy: -421.621
where: short stacking energy: -167.070
Base-Backbone interact. energy: -0.031
local terms energy: -174.827933
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -42.506
flat angles P-C4'-P energy: -28.809
tors. eta vs tors. theta energy: -55.486
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: 10, replica: 10
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -544.815563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.815563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.203634 (E_RNA)
where:
Base-Base interactions energy: -372.522
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.273
local terms energy: -173.408993
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -41.144
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -49.573
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -699.417583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.417583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.923793 (E_RNA)
where:
Base-Base interactions energy: -493.469
where: short stacking energy: -198.753
Base-Backbone interact. energy: -0.643
local terms energy: -205.811617
where:
bonds (distance) C4'-P energy: -39.495
bonds (distance) P-C4' energy: -39.415
flat angles C4'-P-C4' energy: -44.169
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -58.233
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -684.471136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.471136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.043995 (E_RNA)
where:
Base-Base interactions energy: -468.651
where: short stacking energy: -190.633
Base-Backbone interact. energy: 1.680
local terms energy: -218.073354
where:
bonds (distance) C4'-P energy: -43.222
bonds (distance) P-C4' energy: -40.482
flat angles C4'-P-C4' energy: -48.268
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -61.879
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: 3, replica: 7
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -678.537754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.537754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.115217 (E_RNA)
where:
Base-Base interactions energy: -485.291
where: short stacking energy: -203.038
Base-Backbone interact. energy: 0.008
local terms energy: -193.831928
where:
bonds (distance) C4'-P energy: -30.417
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -40.245
flat angles P-C4'-P energy: -30.074
tors. eta vs tors. theta energy: -59.424
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -648.218377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.218377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.019943 (E_RNA)
where:
Base-Base interactions energy: -449.963
where: short stacking energy: -170.301
Base-Backbone interact. energy: -0.768
local terms energy: -198.289325
where:
bonds (distance) C4'-P energy: -45.692
bonds (distance) P-C4' energy: -38.547
flat angles C4'-P-C4' energy: -34.860
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -53.830
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: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -670.494506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.494506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.975817 (E_RNA)
where:
Base-Base interactions energy: -459.588
where: short stacking energy: -190.565
Base-Backbone interact. energy: -1.048
local terms energy: -210.340208
where:
bonds (distance) C4'-P energy: -36.114
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -43.454
flat angles P-C4'-P energy: -31.192
tors. eta vs tors. theta energy: -62.682
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: 1
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -626.795231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.795231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.041415 (E_RNA)
where:
Base-Base interactions energy: -451.269
where: short stacking energy: -182.853
Base-Backbone interact. energy: -0.887
local terms energy: -174.885900
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -62.372
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: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -576.794141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.794141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.507488 (E_RNA)
where:
Base-Base interactions energy: -405.221
where: short stacking energy: -153.729
Base-Backbone interact. energy: -0.701
local terms energy: -172.584858
where:
bonds (distance) C4'-P energy: -37.999
bonds (distance) P-C4' energy: -36.636
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -41.592
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: 8, replica: 2
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -616.531032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.044195 (E_RNA)
where:
Base-Base interactions energy: -426.144
where: short stacking energy: -178.469
Base-Backbone interact. energy: -0.144
local terms energy: -190.756696
where:
bonds (distance) C4'-P energy: -41.767
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -28.847
tors. eta vs tors. theta energy: -54.558
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: 6
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -559.388940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.388940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.352675 (E_RNA)
where:
Base-Base interactions energy: -400.005
where: short stacking energy: -160.148
Base-Backbone interact. energy: -0.415
local terms energy: -163.932727
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -35.013
flat angles C4'-P-C4' energy: -38.037
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -558.685170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.473721 (E_RNA)
where:
Base-Base interactions energy: -388.756
where: short stacking energy: -149.415
Base-Backbone interact. energy: 1.299
local terms energy: -172.016360
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -38.359
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -48.503
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: 1, replica: 9
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -716.685254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.685254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.025373 (E_RNA)
where:
Base-Base interactions energy: -499.425
where: short stacking energy: -194.251
Base-Backbone interact. energy: -1.390
local terms energy: -216.210328
where:
bonds (distance) C4'-P energy: -38.180
bonds (distance) P-C4' energy: -37.836
flat angles C4'-P-C4' energy: -44.271
flat angles P-C4'-P energy: -30.788
tors. eta vs tors. theta energy: -65.136
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: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -683.001567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.001567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.705379 (E_RNA)
where:
Base-Base interactions energy: -468.369
where: short stacking energy: -197.214
Base-Backbone interact. energy: -1.312
local terms energy: -214.023832
where:
bonds (distance) C4'-P energy: -37.163
bonds (distance) P-C4' energy: -42.571
flat angles C4'-P-C4' energy: -48.202
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -59.736
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: 3, replica: 7
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -683.865019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.865019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.251386 (E_RNA)
where:
Base-Base interactions energy: -476.826
where: short stacking energy: -193.932
Base-Backbone interact. energy: -0.644
local terms energy: -206.781898
where:
bonds (distance) C4'-P energy: -36.189
bonds (distance) P-C4' energy: -36.802
flat angles C4'-P-C4' energy: -45.694
flat angles P-C4'-P energy: -34.679
tors. eta vs tors. theta energy: -53.418
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: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -651.657592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.657592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.381128 (E_RNA)
where:
Base-Base interactions energy: -461.958
where: short stacking energy: -178.902
Base-Backbone interact. energy: -0.819
local terms energy: -189.603523
where:
bonds (distance) C4'-P energy: -36.839
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -40.818
flat angles P-C4'-P energy: -27.187
tors. eta vs tors. theta energy: -54.553
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -653.401970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.401970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.751162 (E_RNA)
where:
Base-Base interactions energy: -453.445
where: short stacking energy: -196.513
Base-Backbone interact. energy: -0.885
local terms energy: -199.420372
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -40.582
flat angles C4'-P-C4' energy: -38.390
flat angles P-C4'-P energy: -33.755
tors. eta vs tors. theta energy: -59.586
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: 8
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -650.610876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.610876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.203319 (E_RNA)
where:
Base-Base interactions energy: -439.221
where: short stacking energy: -181.800
Base-Backbone interact. energy: -0.356
local terms energy: -211.625948
where:
bonds (distance) C4'-P energy: -39.194
bonds (distance) P-C4' energy: -43.987
flat angles C4'-P-C4' energy: -45.329
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -57.554
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -620.594961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.594961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.426147 (E_RNA)
where:
Base-Base interactions energy: -425.965
where: short stacking energy: -169.315
Base-Backbone interact. energy: -0.241
local terms energy: -195.219219
where:
bonds (distance) C4'-P energy: -40.278
bonds (distance) P-C4' energy: -41.702
flat angles C4'-P-C4' energy: -36.301
flat angles P-C4'-P energy: -27.129
tors. eta vs tors. theta energy: -49.810
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: 8, replica: 5
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -551.996025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.996025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.203412 (E_RNA)
where:
Base-Base interactions energy: -391.499
where: short stacking energy: -147.427
Base-Backbone interact. energy: -1.588
local terms energy: -160.116705
where:
bonds (distance) C4'-P energy: -42.207
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -38.697
flat angles P-C4'-P energy: -8.549
tors. eta vs tors. theta energy: -43.373
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -593.448463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.448463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.192173 (E_RNA)
where:
Base-Base interactions energy: -420.767
where: short stacking energy: -166.716
Base-Backbone interact. energy: 0.342
local terms energy: -173.767125
where:
bonds (distance) C4'-P energy: -33.260
bonds (distance) P-C4' energy: -34.512
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -53.169
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: 10, replica: 6
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -565.212552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.212552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.143988 (E_RNA)
where:
Base-Base interactions energy: -402.033
where: short stacking energy: -150.420
Base-Backbone interact. energy: 0.233
local terms energy: -165.343348
where:
bonds (distance) C4'-P energy: -28.113
bonds (distance) P-C4' energy: -37.193
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -48.875
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: 1, replica: 9
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -716.955202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.707602 (E_RNA)
where:
Base-Base interactions energy: -494.121
where: short stacking energy: -192.385
Base-Backbone interact. energy: 0.386
local terms energy: -223.973245
where:
bonds (distance) C4'-P energy: -41.972
bonds (distance) P-C4' energy: -40.393
flat angles C4'-P-C4' energy: -45.258
flat angles P-C4'-P energy: -36.364
tors. eta vs tors. theta energy: -59.986
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: 2, replica: 7
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -694.691382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.691382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.851716 (E_RNA)
where:
Base-Base interactions energy: -468.995
where: short stacking energy: -193.039
Base-Backbone interact. energy: -0.655
local terms energy: -225.202451
where:
bonds (distance) C4'-P energy: -45.524
bonds (distance) P-C4' energy: -37.977
flat angles C4'-P-C4' energy: -46.592
flat angles P-C4'-P energy: -34.024
tors. eta vs tors. theta energy: -61.084
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: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -678.703960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.703960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.775928 (E_RNA)
where:
Base-Base interactions energy: -475.115
where: short stacking energy: -185.819
Base-Backbone interact. energy: -1.266
local terms energy: -202.394966
where:
bonds (distance) C4'-P energy: -39.223
bonds (distance) P-C4' energy: -36.451
flat angles C4'-P-C4' energy: -43.378
flat angles P-C4'-P energy: -27.304
tors. eta vs tors. theta energy: -56.039
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: 4, replica: 1
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -668.683276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.683276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.802564 (E_RNA)
where:
Base-Base interactions energy: -473.544
where: short stacking energy: -193.792
Base-Backbone interact. energy: -0.988
local terms energy: -194.270234
where:
bonds (distance) C4'-P energy: -40.258
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -39.809
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -57.394
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: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -647.754371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.754371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.621874 (E_RNA)
where:
Base-Base interactions energy: -451.538
where: short stacking energy: -178.546
Base-Backbone interact. energy: -0.596
local terms energy: -196.488109
where:
bonds (distance) C4'-P energy: -37.491
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -47.558
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -56.718
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -628.979838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.979838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.348198 (E_RNA)
where:
Base-Base interactions energy: -451.760
where: short stacking energy: -193.218
Base-Backbone interact. energy: -0.257
local terms energy: -177.331725
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -46.398
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -49.187
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: 2
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -602.897550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.897550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.590939 (E_RNA)
where:
Base-Base interactions energy: -417.130
where: short stacking energy: -180.789
Base-Backbone interact. energy: -0.467
local terms energy: -186.994164
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -38.950
flat angles C4'-P-C4' energy: -41.291
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -51.185
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -609.466996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.466996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.195759 (E_RNA)
where:
Base-Base interactions energy: -432.737
where: short stacking energy: -166.991
Base-Backbone interact. energy: -2.112
local terms energy: -175.346900
where:
bonds (distance) C4'-P energy: -29.407
bonds (distance) P-C4' energy: -38.439
flat angles C4'-P-C4' energy: -36.504
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -53.580
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: 5
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -517.763533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.763533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.218787 (E_RNA)
where:
Base-Base interactions energy: -360.837
where: short stacking energy: -130.853
Base-Backbone interact. energy: 0.944
local terms energy: -162.325883
where:
bonds (distance) C4'-P energy: -35.682
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -39.624
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -33.460
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -554.352906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.443232 (E_RNA)
where:
Base-Base interactions energy: -375.846
where: short stacking energy: -158.414
Base-Backbone interact. energy: 1.542
local terms energy: -182.140129
where:
bonds (distance) C4'-P energy: -35.215
bonds (distance) P-C4' energy: -37.116
flat angles C4'-P-C4' energy: -35.419
flat angles P-C4'-P energy: -27.352
tors. eta vs tors. theta energy: -47.037
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -703.242382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.242382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.675887 (E_RNA)
where:
Base-Base interactions energy: -474.560
where: short stacking energy: -202.225
Base-Backbone interact. energy: -0.921
local terms energy: -228.195705
where:
bonds (distance) C4'-P energy: -44.137
bonds (distance) P-C4' energy: -45.151
flat angles C4'-P-C4' energy: -45.595
flat angles P-C4'-P energy: -32.311
tors. eta vs tors. theta energy: -61.003
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: 2, replica: 7
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -698.417608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.011011 (E_RNA)
where:
Base-Base interactions energy: -483.742
where: short stacking energy: -196.867
Base-Backbone interact. energy: 0.460
local terms energy: -215.729008
where:
bonds (distance) C4'-P energy: -42.525
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -43.032
flat angles P-C4'-P energy: -28.687
tors. eta vs tors. theta energy: -64.314
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: 1
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -675.531925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.531925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.197978 (E_RNA)
where:
Base-Base interactions energy: -456.451
where: short stacking energy: -189.084
Base-Backbone interact. energy: -0.179
local terms energy: -219.567962
where:
bonds (distance) C4'-P energy: -37.393
bonds (distance) P-C4' energy: -37.561
flat angles C4'-P-C4' energy: -47.038
flat angles P-C4'-P energy: -33.420
tors. eta vs tors. theta energy: -64.156
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: 3
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -655.993989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.993989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.733793 (E_RNA)
where:
Base-Base interactions energy: -461.587
where: short stacking energy: -194.841
Base-Backbone interact. energy: 1.112
local terms energy: -196.258330
where:
bonds (distance) C4'-P energy: -36.858
bonds (distance) P-C4' energy: -32.500
flat angles C4'-P-C4' energy: -36.721
flat angles P-C4'-P energy: -30.499
tors. eta vs tors. theta energy: -59.680
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: 5, replica: 8
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -646.221430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.221430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.976127 (E_RNA)
where:
Base-Base interactions energy: -448.796
where: short stacking energy: -179.557
Base-Backbone interact. energy: -0.163
local terms energy: -198.017910
where:
bonds (distance) C4'-P energy: -38.947
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -36.688
flat angles P-C4'-P energy: -31.155
tors. eta vs tors. theta energy: -55.742
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -634.469215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.469215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.067517 (E_RNA)
where:
Base-Base interactions energy: -447.166
where: short stacking energy: -178.631
Base-Backbone interact. energy: -0.756
local terms energy: -187.146055
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -36.501
flat angles C4'-P-C4' energy: -40.788
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -57.072
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: 484
Temperature: 1.200000
Total energy: -611.165913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.165913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.733346 (E_RNA)
where:
Base-Base interactions energy: -418.282
where: short stacking energy: -176.541
Base-Backbone interact. energy: -0.113
local terms energy: -193.338764
where:
bonds (distance) C4'-P energy: -38.493
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -44.456
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -54.882
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -616.716040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.716040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.505224 (E_RNA)
where:
Base-Base interactions energy: -429.692
where: short stacking energy: -181.552
Base-Backbone interact. energy: -0.900
local terms energy: -186.913072
where:
bonds (distance) C4'-P energy: -35.871
bonds (distance) P-C4' energy: -34.323
flat angles C4'-P-C4' energy: -38.036
flat angles P-C4'-P energy: -25.910
tors. eta vs tors. theta energy: -52.772
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: 9, replica: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -549.833244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.833244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.373995 (E_RNA)
where:
Base-Base interactions energy: -382.231
where: short stacking energy: -147.619
Base-Backbone interact. energy: -0.429
local terms energy: -167.714201
where:
bonds (distance) C4'-P energy: -31.311
bonds (distance) P-C4' energy: -36.316
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -30.460
tors. eta vs tors. theta energy: -39.955
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: 10, replica: 5
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -524.236791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.236791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.308058 (E_RNA)
where:
Base-Base interactions energy: -385.750
where: short stacking energy: -146.722
Base-Backbone interact. energy: 0.936
local terms energy: -141.494147
where:
bonds (distance) C4'-P energy: -13.833
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -37.521
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -704.377655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.377655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.579994 (E_RNA)
where:
Base-Base interactions energy: -486.966
where: short stacking energy: -200.414
Base-Backbone interact. energy: -0.254
local terms energy: -217.359900
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -46.877
flat angles C4'-P-C4' energy: -41.683
flat angles P-C4'-P energy: -34.095
tors. eta vs tors. theta energy: -64.171
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: 7
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -680.765253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.207706 (E_RNA)
where:
Base-Base interactions energy: -458.864
where: short stacking energy: -189.513
Base-Backbone interact. energy: -0.742
local terms energy: -221.601737
where:
bonds (distance) C4'-P energy: -43.135
bonds (distance) P-C4' energy: -46.578
flat angles C4'-P-C4' energy: -40.404
flat angles P-C4'-P energy: -32.032
tors. eta vs tors. theta energy: -59.453
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: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -683.181113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.181113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.586585 (E_RNA)
where:
Base-Base interactions energy: -491.179
where: short stacking energy: -199.184
Base-Backbone interact. energy: 0.670
local terms energy: -193.078090
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -36.016
flat angles C4'-P-C4' energy: -41.376
flat angles P-C4'-P energy: -31.027
tors. eta vs tors. theta energy: -59.855
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -658.208091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.208091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.563400 (E_RNA)
where:
Base-Base interactions energy: -461.412
where: short stacking energy: -183.289
Base-Backbone interact. energy: -0.020
local terms energy: -197.131451
where:
bonds (distance) C4'-P energy: -34.190
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -42.411
flat angles P-C4'-P energy: -29.200
tors. eta vs tors. theta energy: -54.353
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: 5, replica: 8
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -649.263716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.263716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.413826 (E_RNA)
where:
Base-Base interactions energy: -463.204
where: short stacking energy: -181.798
Base-Backbone interact. energy: -0.556
local terms energy: -186.654650
where:
bonds (distance) C4'-P energy: -35.479
bonds (distance) P-C4' energy: -39.121
flat angles C4'-P-C4' energy: -35.215
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -51.963
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -637.214508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.214508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.481000 (E_RNA)
where:
Base-Base interactions energy: -450.343
where: short stacking energy: -168.768
Base-Backbone interact. energy: -0.085
local terms energy: -187.053153
where:
bonds (distance) C4'-P energy: -36.419
bonds (distance) P-C4' energy: -36.751
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -59.850
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: 485
Temperature: 1.200000
Total energy: -621.246044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.796907 (E_RNA)
where:
Base-Base interactions energy: -430.804
where: short stacking energy: -166.276
Base-Backbone interact. energy: -0.215
local terms energy: -190.777979
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -33.850
flat angles C4'-P-C4' energy: -42.766
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -56.855
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: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -631.659071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.280550 (E_RNA)
where:
Base-Base interactions energy: -446.944
where: short stacking energy: -175.337
Base-Backbone interact. energy: -1.436
local terms energy: -183.900647
where:
bonds (distance) C4'-P energy: -38.772
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -35.692
flat angles P-C4'-P energy: -26.844
tors. eta vs tors. theta energy: -50.338
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: 10
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -569.944918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.944918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.715879 (E_RNA)
where:
Base-Base interactions energy: -399.548
where: short stacking energy: -167.719
Base-Backbone interact. energy: 1.143
local terms energy: -173.310477
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -32.481
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -29.145
tors. eta vs tors. theta energy: -48.476
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: 10, replica: 5
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -552.571980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.940612 (E_RNA)
where:
Base-Base interactions energy: -367.335
where: short stacking energy: -148.080
Base-Backbone interact. energy: -0.820
local terms energy: -185.785488
where:
bonds (distance) C4'-P energy: -34.127
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -32.397
tors. eta vs tors. theta energy: -51.897
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -702.020339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.020339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.547216 (E_RNA)
where:
Base-Base interactions energy: -489.142
where: short stacking energy: -190.873
Base-Backbone interact. energy: -0.665
local terms energy: -212.739488
where:
bonds (distance) C4'-P energy: -40.414
bonds (distance) P-C4' energy: -40.693
flat angles C4'-P-C4' energy: -45.258
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -59.538
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: 7
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -688.214993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.009748 (E_RNA)
where:
Base-Base interactions energy: -475.982
where: short stacking energy: -189.601
Base-Backbone interact. energy: -0.466
local terms energy: -212.560883
where:
bonds (distance) C4'-P energy: -44.552
bonds (distance) P-C4' energy: -41.874
flat angles C4'-P-C4' energy: -41.502
flat angles P-C4'-P energy: -31.079
tors. eta vs tors. theta energy: -53.555
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: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -676.342980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.342980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.331142 (E_RNA)
where:
Base-Base interactions energy: -477.966
where: short stacking energy: -186.699
Base-Backbone interact. energy: 0.805
local terms energy: -200.170770
where:
bonds (distance) C4'-P energy: -38.710
bonds (distance) P-C4' energy: -42.079
flat angles C4'-P-C4' energy: -39.885
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -54.644
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: 4, replica: 1
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -661.421799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.421799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.593074 (E_RNA)
where:
Base-Base interactions energy: -456.677
where: short stacking energy: -199.376
Base-Backbone interact. energy: -1.783
local terms energy: -203.133314
where:
bonds (distance) C4'-P energy: -42.494
bonds (distance) P-C4' energy: -37.293
flat angles C4'-P-C4' energy: -42.305
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -54.782
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -643.660029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.660029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.844320 (E_RNA)
where:
Base-Base interactions energy: -455.000
where: short stacking energy: -187.657
Base-Backbone interact. energy: -0.793
local terms energy: -188.050657
where:
bonds (distance) C4'-P energy: -35.641
bonds (distance) P-C4' energy: -22.308
flat angles C4'-P-C4' energy: -43.554
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -58.360
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: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -615.051220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.051220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.766913 (E_RNA)
where:
Base-Base interactions energy: -429.123
where: short stacking energy: -174.411
Base-Backbone interact. energy: 0.030
local terms energy: -186.673814
where:
bonds (distance) C4'-P energy: -33.418
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -39.301
flat angles P-C4'-P energy: -28.157
tors. eta vs tors. theta energy: -46.433
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: 7, replica: 4
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -622.380743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.380743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.968311 (E_RNA)
where:
Base-Base interactions energy: -431.946
where: short stacking energy: -167.091
Base-Backbone interact. energy: 0.106
local terms energy: -191.128333
where:
bonds (distance) C4'-P energy: -36.576
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -38.424
flat angles P-C4'-P energy: -31.382
tors. eta vs tors. theta energy: -51.733
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: 6
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -612.579370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.579370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.193030 (E_RNA)
where:
Base-Base interactions energy: -443.117
where: short stacking energy: -171.815
Base-Backbone interact. energy: 0.168
local terms energy: -170.244080
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -40.820
flat angles P-C4'-P energy: -29.849
tors. eta vs tors. theta energy: -54.020
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -580.692847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.692847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.723538 (E_RNA)
where:
Base-Base interactions energy: -407.035
where: short stacking energy: -164.500
Base-Backbone interact. energy: 0.669
local terms energy: -175.357412
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -32.276
tors. eta vs tors. theta energy: -55.024
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -534.516017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.516017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.662119 (E_RNA)
where:
Base-Base interactions energy: -367.016
where: short stacking energy: -145.966
Base-Backbone interact. energy: -1.548
local terms energy: -167.097377
where:
bonds (distance) C4'-P energy: -30.179
bonds (distance) P-C4' energy: -38.769
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -38.906
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)
out arg RESULTS//1/Bmotif-d111c4a7_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 9
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -699.507306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.507306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.785119 (E_RNA)
where:
Base-Base interactions energy: -479.624
where: short stacking energy: -189.120
Base-Backbone interact. energy: -0.631
local terms energy: -219.529850
where:
bonds (distance) C4'-P energy: -32.921
bonds (distance) P-C4' energy: -46.030
flat angles C4'-P-C4' energy: -43.095
flat angles P-C4'-P energy: -32.732
tors. eta vs tors. theta energy: -64.752
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: 2, replica: 3
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -689.007153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.350077 (E_RNA)
where:
Base-Base interactions energy: -475.436
where: short stacking energy: -187.878
Base-Backbone interact. energy: -1.484
local terms energy: -212.429984
where:
bonds (distance) C4'-P energy: -40.811
bonds (distance) P-C4' energy: -40.078
flat angles C4'-P-C4' energy: -44.979
flat angles P-C4'-P energy: -29.386
tors. eta vs tors. theta energy: -57.176
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: 7
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -679.954092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.954092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.802770 (E_RNA)
where:
Base-Base interactions energy: -480.398
where: short stacking energy: -197.795
Base-Backbone interact. energy: -0.393
local terms energy: -201.012167
where:
bonds (distance) C4'-P energy: -34.531
bonds (distance) P-C4' energy: -36.645
flat angles C4'-P-C4' energy: -42.544
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -61.344
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: 4, replica: 1
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -663.693349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.693349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.263413 (E_RNA)
where:
Base-Base interactions energy: -453.786
where: short stacking energy: -192.125
Base-Backbone interact. energy: -2.382
local terms energy: -208.095829
where:
bonds (distance) C4'-P energy: -35.106
bonds (distance) P-C4' energy: -45.234
flat angles C4'-P-C4' energy: -42.065
flat angles P-C4'-P energy: -29.659
tors. eta vs tors. theta energy: -56.033
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: 2
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -635.772795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.772795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.011822 (E_RNA)
where:
Base-Base interactions energy: -451.224
where: short stacking energy: -180.848
Base-Backbone interact. energy: -0.488
local terms energy: -184.299388
where:
bonds (distance) C4'-P energy: -38.637
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -37.620
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -55.261
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: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -633.039489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.039489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.279045 (E_RNA)
where:
Base-Base interactions energy: -438.983
where: short stacking energy: -177.594
Base-Backbone interact. energy: 0.052
local terms energy: -194.347622
where:
bonds (distance) C4'-P energy: -39.604
bonds (distance) P-C4' energy: -43.563
flat angles C4'-P-C4' energy: -38.324
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -46.106
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: 8
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -609.803618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.803618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.393335 (E_RNA)
where:
Base-Base interactions energy: -444.599
where: short stacking energy: -178.546
Base-Backbone interact. energy: -0.769
local terms energy: -165.025493
where:
bonds (distance) C4'-P energy: -32.755
bonds (distance) P-C4' energy: -33.804
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -53.352
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: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -600.548756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.490751 (E_RNA)
where:
Base-Base interactions energy: -429.630
where: short stacking energy: -172.791
Base-Backbone interact. energy: -0.031
local terms energy: -171.829577
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -40.071
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -52.528
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: 9, replica: 10
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -566.016955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.016955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.906214 (E_RNA)
where:
Base-Base interactions energy: -395.194
where: short stacking energy: -161.417
Base-Backbone interact. energy: -0.845
local terms energy: -170.866475
where:
bonds (distance) C4'-P energy: -34.759
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -50.837
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: 10, replica: 5
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -538.772259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.772259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.978952 (E_RNA)
where:
Base-Base interactions energy: -373.856
where: short stacking energy: -141.821
Base-Backbone interact. energy: 0.759
local terms energy: -166.882048
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -33.741
flat angles C4'-P-C4' energy: -40.614
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -39.415
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)